ChemSpider 2D Image | Methyl 3-isocyanatopropanoate | C5H7NO3

Methyl 3-isocyanatopropanoate

  • Molecular FormulaC5H7NO3
  • Average mass129.114 Da
  • Monoisotopic mass129.042587 Da
  • ChemSpider ID2050001

More details:

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

50835-77-3 [RN]
Methyl 3-isocyanatopropanoate
Methyl 3-isocyanatopropionate
Methyl N-(oxomethylene)-β-alaninate [ACD/IUPAC Name]
methyl N-(oxomethylidene)-β-alaninate
Methyl-N-(oxomethylen)-β-alaninat [German] [ACD/IUPAC Name]
N-(Oxométhylène)-β-alaninate de méthyle [French] [ACD/IUPAC Name]
β-Alanine, N-carbonyl-, methyl ester [ACD/Index Name]
[50835-77-3] [RN]
2-methoxycarbonylethyl isocyanate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00797846 [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: 170.5±23.0 °C at 760 mmHg
    Vapour Pressure: 1.5±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 40.7±3.0 kJ/mol
    Flash Point: 67.6±17.1 °C
    Index of Refraction: 1.449
    Molar Refractivity: 31.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.10
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 4.09
    ACD/KOC (pH 5.5): 95.40
    ACD/LogD (pH 7.4): 1.11
    ACD/BCF (pH 7.4): 4.09
    ACD/KOC (pH 7.4): 95.40
    Polar Surface Area: 56 Å2
    Polarizability: 12.5±0.5 10-24cm3
    Surface Tension: 37.0±7.0 dyne/cm
    Molar Volume: 117.7±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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  166.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.855e+004
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.685E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -3.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8603
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0541  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8904  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7710
   Biowin6 (MITI Non-Linear Model):   0.8931
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9803
 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):  224 Pa (1.68 mm Hg)
  Log Koa (Koawin est  ): 4.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E-008 
       Octanol/air (Koa) model:  1.36E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.84E-007 
       Mackay model           :  1.07E-006 
       Octanol/air (Koa) model:  1.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7226 E-12 cm3/molecule-sec
      Half-Life =     6.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    74.513 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.78E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.3
      Log Koc:  1.605 

 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: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      228.2  hours   (9.509 days)
    Half-Life from Model Lake :       2585  hours   (107.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.06            149          1000       
   Water     42.7            360          1000       
   Soil      51.1            720          1000       
   Sediment  0.083           3.24e+003    0          
     Persistence Time: 380 hr

    Click to predict properties on the Chemicalize site


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