ChemSpider 2D Image | Methyl (hydroxymethyl)carbamate | C3H7NO3

Methyl (hydroxymethyl)carbamate

  • Molecular FormulaC3H7NO3
  • Average mass105.093 Da
  • Monoisotopic mass105.042595 Da
  • ChemSpider ID76599

More details:






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

(Hydroxyméthyl)carbamate de méthyle [French] [ACD/IUPAC Name]
Carbamic acid, (hydroxymethyl)-, methyl ester
Carbamic acid, N-(hydroxymethyl)-, methyl ester [ACD/Index Name]
Methyl (hydroxymethyl)carbamate [ACD/IUPAC Name]
Methyl-(hydroxymethyl)carbamat [German] [ACD/IUPAC Name]
15438-65-0 [RN]
239-449-4 [EINECS]
Carbamic acid, (hydroxymethyl)-,methyl ester
methyl (hydroxymethyl)-carbamate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 226.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.8±6.0 kJ/mol
Flash Point: 90.8±22.6 °C
Index of Refraction: 1.433
Molar Refractivity: 22.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.50
ACD/LogD (pH 5.5): -1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.39
ACD/LogD (pH 7.4): -1.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.38
Polar Surface Area: 59 Å2
Polarizability: 9.1±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 87.9±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) =  -0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.204  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.071e+005
       log Kow used: -0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.185E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.51  (KowWin est)
  Log Kaw used:  -8.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9358
   Biowin2 (Non-Linear Model)     :   0.9745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0802  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0192  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5670
   Biowin6 (MITI Non-Linear Model):   0.7964
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9153
 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):  24.3 Pa (0.182 mm Hg)
  Log Koa (Koawin est  ): 8.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-007 
       Octanol/air (Koa) model:  2.92E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.47E-006 
       Mackay model           :  9.89E-006 
       Octanol/air (Koa) model:  0.00233 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0103 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.18E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.314E-004  L/mol-sec
  Kb Half-Life at pH 8:     167.106  years  
  Kb Half-Life at pH 7:    1671.060  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.467E+006  hours   (3.945E+005 days)
    Half-Life from Model Lake : 1.033E+008  hours   (4.303E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.00149         9.17         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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