ChemSpider 2D Image | MFCD00030017 | C17H18N2O4

MFCD00030017

  • Molecular FormulaC17H18N2O4
  • Average mass314.336 Da
  • Monoisotopic mass314.126648 Da
  • ChemSpider ID224200

More details:






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

1,2-Hydrazinedicarboxylic acid, 1-methyl-, bis(phenylmethyl) ester [ACD/Index Name]
1-Méthyl-1,2-hydrazinedicarboxylate de dibenzyle [French] [ACD/IUPAC Name]
6002-83-1 [RN]
Dibenzyl 1-methyl-1,2-hydrazinedicarboxylate [ACD/IUPAC Name]
dibenzyl 1-methylhydrazine-1,2-dicarboxylate
Dibenzyl-1-methyl-1,2-hydrazindicarboxylat [German] [ACD/IUPAC Name]
MFCD00030017
[6002-83-1] [RN]
60482-95-3 [RN]
CS-14312
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC235821 [DBID]
NSC81386 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.580
    Molar Refractivity: 85.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 109.36
    ACD/KOC (pH 5.5): 1002.23
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 105.33
    ACD/KOC (pH 7.4): 965.26
    Polar Surface Area: 68 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 255.5±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) =  3.14
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  397.22  (Adapted Stein & Brown method)
        Melting Pt (deg C):  109.55  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.43E-006  (Modified Grain method)
        Subcooled liquid VP: 9.71E-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):  20.91
           log Kow used: 3.14 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  70.962 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.30E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.829E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.14  (KowWin est)
      Log Kaw used:  -8.755  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.895
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8541
       Biowin2 (Non-Linear Model)     :   0.8950
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5485  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4040  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.6248
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2239
     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):  0.00129 Pa (9.71E-006 mm Hg)
      Log Koa (Koawin est  ): 11.895
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00232 
           Octanol/air (Koa) model:  0.193 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0772 
           Mackay model           :  0.156 
           Octanol/air (Koa) model:  0.939 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  25.0765 E-12 cm3/molecule-sec
          Half-Life =     0.427 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.118 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.382E+004
          Log Koc:  4.377 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.046E+002  L/mol-sec
      Kb Half-Life at pH 8:       1.840  hours  
      Kb Half-Life at pH 7:      18.403  hours  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.721 (BCF = 52.55)
           log Kow used: 3.14 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.414E+007  hours   (1.006E+006 days)
        Half-Life from Model Lake : 2.634E+008  hours   (1.097E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               7.07  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.94  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       0.000355        10.2         1000       
       Water     12.4            900          1000       
       Soil      87.2            1.8e+003     1000       
       Sediment  0.387           8.1e+003     0          
         Persistence Time: 1.8e+003 hr
    
    
    
    
                        

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