ametryn C9H17N5S structure – Flashcards
Flashcard maker : Elizabeth Mcdonald
Contents
| Molecular Formula | C9H17N5S |
| Average mass | 227.330 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 396.4±25.0 °C at 760 mmHg |
| Flash Point | 193.5±23.2 °C |
| Molar Refractivity | 63.2±0.4 cm3 |
| Polarizability | 25.1±0.5 10-24cm3 |
| Surface Tension | 54.4±5.0 dyne/cm |
| Molar Volume | 196.6±5.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 396.4±25.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 64.7±3.0 kJ/mol |
| Flash Point: | 193.5±23.2 °C |
| Index of Refraction: | 1.556 |
| Molar Refractivity: | 63.2±0.4 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.09 |
| ACD/LogD (pH 5.5): | 3.03 |
| ACD/BCF (pH 5.5): | 116.28 |
| ACD/KOC (pH 5.5): | 1036.36 |
| ACD/LogD (pH 7.4): | 3.04 |
| ACD/BCF (pH 7.4): | 120.61 |
| ACD/KOC (pH 7.4): | 1075.02 |
| Polar Surface Area: | 88 Å2 |
| Polarizability: | 25.1±0.5 10-24cm3 |
| Surface Tension: | 54.4±5.0 dyne/cm |
| Molar Volume: | 196.6±5.0 cm3 |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.32 Log Kow (Exper. database match) = 2.98 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 341.98 (Adapted Stein & Brown method) Melting Pt (deg C): 130.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.3E-005 (Modified Grain method) MP (exp database): 88 deg C BP (exp database): 345 deg C VP (exp database): 2.74E-06 mm Hg at 25 deg C Subcooled liquid VP: 1.15E-005 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 89.7 log Kow used: 2.98 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 209 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 91.764 mg/L Wat Sol (Exper. database match) = 209.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.85E-009 atm-m3/mole Group Method: Incomplete Exper Database: 2.39E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.434E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.98 (exp database) Log Kaw used: -7.010 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.990 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1814 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1810 (months ) Biowin4 (Primary Survey Model) : 3.2455 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1623 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2560 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00153 Pa (1.15E-005 mm Hg) Log Koa (Koawin est ): 9.990 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00196 Octanol/air (Koa) model: 0.0024 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.066 Mackay model : 0.135 Octanol/air (Koa) model: 0.161 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.5381 E-12 cm3/molecule-sec Half-Life = 0.375 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.498 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.101 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 445.1 Log Koc: 2.648 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.275 (BCF = 18.82) log Kow used: 2.98 (expkow database) Volatilization from Water: Henry LC: 2.39E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 3.694E+005 hours (1.539E+004 days) Half-Life from Model Lake : 4.029E+006 hours (1.679E+005 days) Removal In Wastewater Treatment: Total removal: 5.52 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.40 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0116 9 1000 Water 11.1 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 0.264 1.3e+004 0 Persistence Time: 2.58e+003 hr
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