hydracrylonitrile C3H5NO structure

C3H5NO structure
Molecular Formula C3H5NO
Average mass 71.078 Da
Density 1.0±0.1 g/cm3
Boiling Point 229.6±13.0 °C at 760 mmHg
Flash Point 92.7±19.8 °C
Molar Refractivity 17.4±0.3 cm3
Polarizability 6.9±0.5 10-24cm3
Surface Tension 43.0±3.0 dyne/cm
Molar Volume 68.9±3.0 cm3

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 229.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.2±6.0 kJ/mol
Flash Point: 92.7±19.8 °C
Index of Refraction: 1.419
Molar Refractivity: 17.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.94
ACD/LogD (pH 5.5): -0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.45
ACD/LogD (pH 7.4): -0.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.45
Polar Surface Area: 44 Å2
Polarizability: 6.9±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 68.9±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) = -1.12
 Log Kow (Exper. database match) = -0.94
 Exper. Ref: Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 180.59 (Adapted Stein & Brown method)
 Melting Pt (deg C): -16.00 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0204 (Mean VP of Antoine & Grain methods)
 MP (exp database): -46 deg C
 BP (exp database): 221 deg C
 VP (exp database): 8.02E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.656e+005
 log Kow used: -0.94 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 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 : 1.48E-009 atm-m3/mole
 Group Method: 4.35E-010 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.098E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.94 (exp database)
 Log Kaw used: -7.218 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.278
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1794
 Biowin2 (Non-Linear Model) : 0.9996
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1197 (weeks )
 Biowin4 (Primary Survey Model) : 3.8094 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8323
 Biowin6 (MITI Non-Linear Model): 0.9290
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0208
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 10.7 Pa (0.0802 mm Hg)
 Log Koa (Koawin est ): 6.278
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.81E-007 
 Octanol/air (Koa) model: 4.66E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.01E-005 
 Mackay model : 2.24E-005 
 Octanol/air (Koa) model: 3.72E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.7506 E-12 cm3/molecule-sec
 Half-Life = 14.251 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.63E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.94 (expkow database)

 Volatilization from Water:
 Henry LC: 4.35E-010 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.135E+006 hours (4.728E+004 days)
 Half-Life from Model Lake : 1.238E+007 hours (5.158E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 0.0102 342 1000 
 Water 39 360 1000 
 Soil 61 720 1000 
 Sediment 0.0713 3.24e+003 0 
 Persistence Time: 579 hr




 

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