ChemSpider 2D Image | 773743 | C3H5NO

773743

  • Molecular FormulaC3H5NO
  • Average mass71.078 Da
  • Monoisotopic mass71.037117 Da
  • ChemSpider ID7731

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

109-90-0 [RN]
203-717-9 [EINECS]
773743
Ethane, isocyanato- [ACD/Index Name]
Ethyl isocyanate
Isocyanatoethan [German] [ACD/IUPAC Name]
Isocyanatoethane [ACD/IUPAC Name]
Isocyanatoéthane [French] [ACD/IUPAC Name]
NQ8825000
1-Isocyanatoethane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B02YQ4MIR0 [DBID]
MFCD00002042 [DBID]
AI3-28798 [DBID]
E33300_ALDRICH [DBID]
HSDB 6318 [DBID]
NSC 89687 [DBID]
NSC89687 [DBID]
UN2481 [DBID]
UNII:B02YQ4MIR0 [DBID]
UNII-B02YQ4MIR0 [DBID]
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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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