ChemSpider 2D Image | MFCD00025854 | C17H18N2O4

MFCD00025854

  • Molecular FormulaC17H18N2O4
  • Average mass314.336 Da
  • Monoisotopic mass314.126648 Da
  • ChemSpider ID89744

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

(Méthylènedi-4,1-phénylène)biscarbamate de diméthyle [French] [ACD/IUPAC Name]
4,4'-Bis(carbomethoxyamino)diphenylmethane
7450-63-7 [RN]
Carbamic acid, N,N'-(methylenedi-4,1-phenylene)bis-, dimethyl ester [ACD/Index Name]
Dimethyl (methylenedi-4,1-phenylene)biscarbamate [ACD/IUPAC Name]
DIMETHYL 4',4''-METHYLENEDICARBANILATE
Dimethyl-(methylendi-4,1-phenylen)biscarbamat [German] [ACD/IUPAC Name]
MFCD00025854
95%
Carbamic acid, (methylenedi-4,1-phenylene)bis-, dimethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC215914 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 393.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.3±3.0 kJ/mol
    Flash Point: 191.5±25.9 °C
    Index of Refraction: 1.625
    Molar Refractivity: 87.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 181.41
    ACD/KOC (pH 5.5): 1439.96
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 181.41
    ACD/KOC (pH 7.4): 1439.98
    Polar Surface Area: 77 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 247.7±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) =  3.53
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  407.62  (Adapted Stein & Brown method)
        Melting Pt (deg C):  135.20  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.23E-007  (Modified Grain method)
        Subcooled liquid VP: 5.42E-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):  9.729
           log Kow used: 3.53 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.20534 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.25E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.798E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.53  (KowWin est)
      Log Kaw used:  -9.292  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.822
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8116
       Biowin2 (Non-Linear Model)     :   0.7578
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3362  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7129  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2991
       Biowin6 (MITI Non-Linear Model):   0.0079
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2083
     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):  0.000723 Pa (5.42E-006 mm Hg)
      Log Koa (Koawin est  ): 12.822
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00415 
           Octanol/air (Koa) model:  1.63 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.13 
           Mackay model           :  0.249 
           Octanol/air (Koa) model:  0.992 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 106.1814 E-12 cm3/molecule-sec
          Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.209 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.19 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5002
          Log Koc:  3.699 
    
     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 = 2.020 (BCF = 104.8)
           log Kow used: 3.53 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.304E+007  hours   (3.46E+006 days)
        Half-Life from Model Lake : 9.059E+008  hours   (3.775E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              13.73  percent
        Total biodegradation:        0.19  percent
        Total sludge adsorption:    13.54  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       0.000108        2.42         1000       
       Water     11.6            900          1000       
       Soil      87.5            1.8e+003     1000       
       Sediment  0.9             8.1e+003     0          
         Persistence Time: 1.84e+003 hr
    
    
    
    
                        

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