ChemSpider 2D Image | Ethoxycarbonyl isocyanate | C4H5NO3

Ethoxycarbonyl isocyanate

  • Molecular FormulaC4H5NO3
  • Average mass115.087 Da
  • Monoisotopic mass115.026939 Da
  • ChemSpider ID265210

More details:

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

Carbonisocyanatidate d'éthyle [French] [ACD/IUPAC Name]
Carbonisocyanatidic acid, ethyl ester [ACD/Index Name]
Ethoxycarbonyl isocyanate
Ethyl carbonisocyanatidate [ACD/IUPAC Name]
Ethylkohlenstoffisocyanatidat [German] [ACD/IUPAC Name]
[19617-43-7] [RN]
19617-43-7 [RN]
ETHOXYCARBONYLISOCYANATE
ethyl isocyanatidocarbonate
Ethyl isocyanatoformate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

308226_ALDRICH [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
MFCD00011719 [DBID]
NSC174484 [DBID]
ZINC01711364 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 129.3±9.0 °C at 760 mmHg
    Vapour Pressure: 10.2±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 36.7±3.0 kJ/mol
    Flash Point: 35.6±0.0 °C
    Index of Refraction: 1.444
    Molar Refractivity: 26.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.43
    ACD/LogD (pH 5.5): 1.34
    ACD/BCF (pH 5.5): 6.12
    ACD/KOC (pH 5.5): 127.26
    ACD/LogD (pH 7.4): 1.34
    ACD/BCF (pH 7.4): 6.12
    ACD/KOC (pH 7.4): 127.26
    Polar Surface Area: 56 Å2
    Polarizability: 10.7±0.5 10-24cm3
    Surface Tension: 37.7±7.0 dyne/cm
    Molar Volume: 101.5±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) =  0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  172.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.496e+004
       log Kow used: 0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0659e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.42E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.775E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (KowWin est)
  Log Kaw used:  -3.581  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6928
   Biowin2 (Non-Linear Model)     :   0.7981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9448  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6817  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4196
   Biowin6 (MITI Non-Linear Model):   0.4139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7825
 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):  165 Pa (1.24 mm Hg)
  Log Koa (Koawin est  ): 3.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-008 
       Octanol/air (Koa) model:  2E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.55E-007 
       Mackay model           :  1.45E-006 
       Octanol/air (Koa) model:  1.6E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6505 E-12 cm3/molecule-sec
      Half-Life =     2.300 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.05E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  445
      Log Koc:  2.648 

 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: 0.33 (estimated)

 Volatilization from Water:
    Henry LC:  6.42E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      98.93  hours   (4.122 days)
    Half-Life from Model Lake :       1169  hours   (48.72 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.7             55.2         1000       
   Water     45.8            360          1000       
   Soil      49.4            720          1000       
   Sediment  0.0854          3.24e+003    0          
     Persistence Time: 348 hr

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