ChemSpider 2D Image | diethyl methylenedicarbamate | C7H14N2O4

diethyl methylenedicarbamate

  • Molecular FormulaC7H14N2O4
  • Average mass190.197 Da
  • Monoisotopic mass190.095352 Da
  • ChemSpider ID18291

More details:

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

3693-53-6 [RN]
Carbamic acid, N,N'-methylenebis-, diethyl ester [ACD/Index Name]
Diethyl methylenebiscarbamate [ACD/IUPAC Name]
diethyl methylenedicarbamate
Diethyl-methylenbiscarbamat [German] [ACD/IUPAC Name]
Méthylènebiscarbamate de diéthyle [French] [ACD/IUPAC Name]
MFCD00015147 [MDL number]
N,N'-Methylenebis-(ethyl carbamate)
(Ethoxycarbonylamino-methyl)-carbamic acid ethyl ester
223-011-4 [EINECS]
More...

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

BRN 1812852 [DBID]
NSC 20524 [DBID]
NSC20524 [DBID]
ZINC01571063 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 326.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 151.1±23.2 °C
Index of Refraction: 1.449
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.76
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.25
ACD/KOC (pH 5.5): 40.95
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.25
ACD/KOC (pH 7.4): 40.91
Polar Surface Area: 77 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 168.7±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) =  0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.047  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2130
       log Kow used: 0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4237e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.06E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.522E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.06  (KowWin est)
  Log Kaw used:  -5.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8161
   Biowin2 (Non-Linear Model)     :   0.9111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6854  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9606  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2084
   Biowin6 (MITI Non-Linear Model):   0.3100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7549
 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):  6 Pa (0.045 mm Hg)
  Log Koa (Koawin est  ): 5.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5E-007 
       Octanol/air (Koa) model:  7.6E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.81E-005 
       Mackay model           :  4E-005 
       Octanol/air (Koa) model:  6.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.2385 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.909 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.9E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.97
      Log Koc:  1.623 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.610E-005  L/mol-sec
  Kb Half-Life at pH 8:     228.540  years  
  Kb Half-Life at pH 7:    2285.399  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.06 (estimated)

 Volatilization from Water:
    Henry LC:  9.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8914  hours   (371.4 days)
    Half-Life from Model Lake : 9.736E+004  hours   (4057 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.268           3.82         1000       
   Water     52.4            900          1000       
   Soil      47.2            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 616 hr

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