Isocyanatoethane C3H5NO structure

C3H5NO structure
Molecular Formula C3H5NO
Average mass 71.078 Da
Density 0.9±0.1 g/cm3
Boiling Point 60.0±3.0 °C at 760 mmHg
Flash Point -6.7±0.0 °C
Molar Refractivity 20.1±0.5 cm3
Polarizability 8.0±0.5 10-24cm3
Surface Tension 28.9±7.0 dyne/cm
Molar Volume 81.1±7.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 60.0±3.0 °C at 760 mmHg
Vapour Pressure: 209.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.0±3.0 kJ/mol
Flash Point: -6.7±0.0 °C
Index of Refraction: 1.410
Molar Refractivity: 20.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.22
ACD/KOC (pH 5.5): 128.80
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.22
ACD/KOC (pH 7.4): 128.80
Polar Surface Area: 29 Å2
Polarizability: 8.0±0.5 10-24cm3
Surface Tension: 28.9±7.0 dyne/cm
Molar Volume: 81.1±7.0 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) = 1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 67.39 (Adapted Stein & Brown method)
 Melting Pt (deg C): -64.47 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 197 (Mean VP of Antoine & Grain methods)
 BP (exp database): 60 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.095e+004
 log Kow used: 1.28 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 17485 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.23E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.683E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.28 (KowWin est)
 Log Kaw used: -1.299 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.579
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7137
 Biowin2 (Non-Linear Model) : 0.8807
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0421 (weeks )
 Biowin4 (Primary Survey Model) : 3.7452 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5505
 Biowin6 (MITI Non-Linear Model): 0.7156
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7825
 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): 2.59E+004 Pa (194 mm Hg)
 Log Koa (Koawin est ): 2.579
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.16E-010 
 Octanol/air (Koa) model: 9.31E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.19E-009 
 Mackay model : 9.28E-009 
 Octanol/air (Koa) model: 7.45E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.1013 E-12 cm3/molecule-sec
 Half-Life = 9.712 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 116.548 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.73E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 80.77
 Log Koc: 1.907 

 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 = 0.284 (BCF = 1.921)
 log Kow used: 1.28 (estimated)

 Volatilization from Water:
 Henry LC: 0.00123 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.262 hours
 Half-Life from Model Lake : 84.46 hours (3.519 days)

 Removal In Wastewater Treatment:
 Total removal: 34.86 percent
 Total biodegradation: 0.07 percent
 Total sludge adsorption: 1.31 percent
 Total to Air: 33.48 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 37.3 233 1000 
 Water 44.4 360 1000 
 Soil 18.1 720 1000 
 Sediment 0.096 3.24e+003 0 
 Persistence Time: 158 hr




 

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