propyzamide C12H11Cl2NO structure – Flashcards
Flashcard maker : Blake Terry
Contents
Molecular Formula | C12H11Cl2NO |
Average mass | 256.128 Da |
Density | 1.3±0.1 g/cm3 |
Boiling Point | 340.9±42.0 °C at 760 mmHg |
Flash Point | 160.0±27.9 °C |
Molar Refractivity | 66.0±0.3 cm3 |
Polarizability | 26.2±0.5 10-24cm3 |
Surface Tension | 44.4±3.0 dyne/cm |
Molar Volume | 203.5±3.0 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: | 1.3±0.1 g/cm3 |
Boiling Point: | 340.9±42.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
Enthalpy of Vaporization: | 58.4±3.0 kJ/mol |
Flash Point: | 160.0±27.9 °C |
Index of Refraction: | 1.562 |
Molar Refractivity: | 66.0±0.3 cm3 |
#H bond acceptors: | 2 |
#H bond donors: | 1 |
#Freely Rotating Bonds: | 3 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 3.64 |
ACD/LogD (pH 5.5): | 3.42 |
ACD/BCF (pH 5.5): | 234.00 |
ACD/KOC (pH 5.5): | 1727.78 |
ACD/LogD (pH 7.4): | 3.42 |
ACD/BCF (pH 7.4): | 233.99 |
ACD/KOC (pH 7.4): | 1727.76 |
Polar Surface Area: | 29 â„«2 |
Polarizability: | 26.2±0.5 10-24cm3 |
Surface Tension: | 44.4±3.0 dyne/cm |
Molar Volume: | 203.5±3.0 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) = 3.57 Log Kow (Exper. database match) = 3.43 Exper. Ref: Ellington,JJ & Stancil,FE (1988) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.22 (Adapted Stein & Brown method) Melting Pt (deg C): 152.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-006 (Modified Grain method) MP (exp database): 155 deg C VP (exp database): 4.35E-07 mm Hg at 25 deg C Subcooled liquid VP: 8.4E-006 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): 25.74 log Kow used: 3.43 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 15 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.733 mg/L Wat Sol (Exper. database match) = 15.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-009 atm-m3/mole Group Method: Incomplete Exper Database: 9.77E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.375E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.43 (exp database) Log Kaw used: -6.399 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.829 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2870 Biowin2 (Non-Linear Model) : 0.0243 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9536 (months ) Biowin4 (Primary Survey Model) : 3.1995 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1822 Biowin6 (MITI Non-Linear Model): 0.0260 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3160 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): 0.00112 Pa (8.4E-006 mm Hg) Log Koa (Koawin est ): 9.829 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00268 Octanol/air (Koa) model: 0.00166 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0882 Mackay model : 0.176 Octanol/air (Koa) model: 0.117 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.2413 E-12 cm3/molecule-sec Half-Life = 0.808 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.693 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.132 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1587 Log Koc: 3.201 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 = 1.941 (BCF = 87.32) log Kow used: 3.43 (expkow database) Volatilization from Water: Henry LC: 9.77E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 9.591E+004 hours (3996 days) Half-Life from Model Lake : 1.046E+006 hours (4.36E+004 days) Removal In Wastewater Treatment: Total removal: 11.54 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.36 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 0.0439 19.3 1000 Water 9.85 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.711 1.3e+004 0 Persistence Time: 2.62e+003 hr
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