Ethyl 3-cyanopropanoate C6H9NO2 structure

C6H9NO2 structure
Molecular Formula C6H9NO2
Average mass 127.141 Da
Density 1.0±0.1 g/cm3
Boiling Point 220.4±23.0 °C at 760 mmHg
Flash Point 93.6±9.4 °C
Molar Refractivity 31.5±0.3 cm3
Polarizability 12.5±0.5 10-24cm3
Surface Tension 35.6±3.0 dyne/cm
Molar Volume 124.4±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 220.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.7±3.0 kJ/mol
Flash Point: 93.6±9.4 °C
Index of Refraction: 1.421
Molar Refractivity: 31.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.35
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.12
ACD/KOC (pH 5.5): 37.68
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.12
ACD/KOC (pH 7.4): 37.68
Polar Surface Area: 50 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 124.4±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) = 0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 210.94 (Adapted Stein & Brown method)
 Melting Pt (deg C): 0.52 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.208 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.44e+004
 log Kow used: 0.38 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 63575 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.28E-007 atm-m3/mole
 Group Method: 1.99E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.426E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.38 (KowWin est)
 Log Kaw used: -5.281 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.661
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1682
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9760 (weeks )
 Biowin4 (Primary Survey Model) : 3.8281 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8979
 Biowin6 (MITI Non-Linear Model): 0.9450
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0063
 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): 25.6 Pa (0.192 mm Hg)
 Log Koa (Koawin est ): 5.661
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.17E-007 
 Octanol/air (Koa) model: 1.12E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.23E-006 
 Mackay model : 9.37E-006 
 Octanol/air (Koa) model: 9E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.9147 E-12 cm3/molecule-sec
 Half-Life = 5.586 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 67.035 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.8E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7.638
 Log Koc: 0.883 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.124E+000 L/mol-sec
 Kb Half-Life at pH 8: 7.140 days 
 Kb Half-Life at pH 7: 71.397 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.38 (estimated)

 Volatilization from Water:
 Henry LC: 1.99E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.318E+004 hours (1382 days)
 Half-Life from Model Lake : 3.62E+005 hours (1.508E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 0.437 134 1000 
 Water 38.3 360 1000 
 Soil 61.2 720 1000 
 Sediment 0.0716 3.24e+003 0 
 Persistence Time: 563 hr




 

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