ChemSpider 2D Image | MFCD00026812 | C19H22N2O4

MFCD00026812

  • Molecular FormulaC19H22N2O4
  • Average mass342.389 Da
  • Monoisotopic mass342.157959 Da
  • ChemSpider ID74318

More details:






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

4,4'-bis(Ethylcarbamoyl)diphenylmethane
(Méthylènedi-4,1-phénylène)biscarbamate de diéthyle [French] [ACD/IUPAC Name]
10097-16-2 [RN]
C,C′-Diethyl N,N′-(methylenedi-4,1-phenylene)bis[carbamate]
Carbamic acid, N,N'-(methylenedi-4,1-phenylene)bis-, diethyl ester [ACD/Index Name]
Diethyl (methylenedi-4,1-phenylene)biscarbamate [ACD/IUPAC Name]
DIETHYL 4,4'-METHYLENEBIS(N-PHENYLCARBAMATE)
Diethyl-(methylendi-4,1-phenylen)biscarbamat [German] [ACD/IUPAC Name]
ethyl 4-{4-[(ethoxycarbonyl)amino]benzyl}phenylcarbamate
MFCD00026812
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-51965 [DBID]
CBDivE_002794 [DBID]
ZINC00143205 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 420.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 208.2±26.8 °C
Index of Refraction: 1.606
Molar Refractivity: 96.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 641.66
ACD/KOC (pH 5.5): 3556.89
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 641.67
ACD/KOC (pH 7.4): 3556.94
Polar Surface Area: 77 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 280.7±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-008  (Modified Grain method)
    Subcooled liquid VP: 1.46E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.9597
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018861 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.380E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -9.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7983
   Biowin2 (Non-Linear Model)     :   0.6776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2742  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6725  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2837
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1563
 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):  0.000195 Pa (1.46E-006 mm Hg)
  Log Koa (Koawin est  ): 13.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  8.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.358 
       Mackay model           :  0.552 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.1767 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.124 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.702E+004
      Log Koc:  4.231 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.289E-004  L/mol-sec
  Kb Half-Life at pH 8:      51.211  years  
  Kb Half-Life at pH 7:     512.109  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.776 (BCF = 597.7)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.924E+007  hours   (2.052E+006 days)
    Half-Life from Model Lake : 5.372E+008  hours   (2.238E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.000251        2.25         1000       
   Water     9.99            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  7.67            8.1e+003     0          
     Persistence Time: 1.99e+003 hr




                    

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