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| CAS No.: | 108173-90-6 |
|---|---|
| Name: | GUAZATINE ACETATE SALT |
| Molecular Structure: | |
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| Formula: | C18H41N7 |
| Molecular Weight: | 355.56504 |
| Synonyms: | Belcut;Decotine;Murbenine;Panolil;Panolil 40EC;2-[8-(8-guanidinooctylamino)octyl]guanidine; |
| EINECS: | 236-855-3 |
| Density: | 1.09 g/cm3 |
| Boiling Point: | 558.4 °C at 760 mmHg |
| Flash Point: | 291.5 °C |
| PSA: | 407.49000 |
| LogP: | 14.98830 |
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- Total:27 Page 1 of 1 1
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Specification
The Guazatine, with the CAS registry number 108173-90-6, is also known as GTA. This chemical's molecular formula is C18H41N7 and molecular weight is 355.56504. Its IUPAC name is called 2-[8-[8-(diaminomethylideneamino)octylamino]octyl]guanidine. This chemical's classification codes are Agricultural Chemical; Fungicide, Bactericide, Wood Preservative.
Physical properties of Guazatine: (1)ACD/LogP: 2.46; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2.64; (4)ACD/LogD (pH 7.4): -2.62; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 9; (11)#Freely Rotating Bonds: 18; (12)Index of Refraction: 1.545; (13)Molar Refractivity: 102.32 cm3; (14)Molar Volume: 323.5 cm3; (15)Surface Tension: 44.8 dyne/cm; (16)Density: 1.09 g/cm3; (17)Flash Point: 291.5 °C; (18)Enthalpy of Vaporization: 84.04 kJ/mol; (19)Boiling Point: 558.4 °C at 760 mmHg; (20)Vapour Pressure: 1.68E-12 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N
(2)InChI: InChI=1S/C18H41N7/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25)
(3)InChIKey: RONFGUROBZGJKP-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | > 1gm/kg (1000mg/kg) | Farm Chemicals Handbook. Vol. -, Pg. C158, 1991. | |
| rat | LD50 | oral | 300mg/kg (300mg/kg) | Farm Chemicals Handbook. Vol. -, Pg. C158, 1991. |