ChemSpider 2D Image | 1-Benzyl 2-(2-methyl-2-propanyl) 1-methyl-1,2-hydrazinedicarboxylate | C14H20N2O4

1-Benzyl 2-(2-methyl-2-propanyl) 1-methyl-1,2-hydrazinedicarboxylate

  • Molecular FormulaC14H20N2O4
  • Average mass280.320 Da
  • Monoisotopic mass280.142303 Da
  • ChemSpider ID9208424

More details:

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

1,2-Hydrazinedicarboxylic acid, 1-methyl-, 2-(1,1-dimethylethyl) 1-(phenylmethyl) ester [ACD/Index Name]
1-Benzyl 2-(2-methyl-2-propanyl) 1-methyl-1,2-hydrazinedicarboxylate [ACD/IUPAC Name]
1-Benzyl-2-(2-methyl-2-propanyl)-1-methyl-1,2-hydrazindicarboxylat [German] [ACD/IUPAC Name]
1-Méthyl-1,2-hydrazinedicarboxylate de 1-benzyle et de 2-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
[127799-53-5] [RN]
1-[(1,1-dimethylethoxy)carbonyl]-2-[(phenylmethoxy)carbonyl]-2-methylhydrazine
127799-53-5 [RN]
1-Benzyl 2-t-butyl 1-methylhydrazine-1,2-dicarboxylate
1-Benzyl 2-tert-butyl 1-methylhydrazine-1,2-dicarboxylate
1-BENZYL-2-TERT-BUTYL 1-METHYLHYDRAZINE-1,2-DICARBOXYLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.521
    Molar Refractivity: 74.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.58
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 59.34
    ACD/KOC (pH 5.5): 647.08
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 57.87
    ACD/KOC (pH 7.4): 630.96
    Polar Surface Area: 68 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 41.6±3.0 dyne/cm
    Molar Volume: 244.4±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000157  (Modified Grain method)
    Subcooled liquid VP: 0.000283 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):  65.07
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1038.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.900E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -7.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5582
   Biowin2 (Non-Linear Model)     :   0.2899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3896  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2947  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4402
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0827
 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):  0.0377 Pa (0.000283 mm Hg)
  Log Koa (Koawin est  ): 10.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E-005 
       Octanol/air (Koa) model:  0.00303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00286 
       Mackay model           :  0.00632 
       Octanol/air (Koa) model:  0.195 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2501 E-12 cm3/molecule-sec
      Half-Life =     0.658 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.899 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00459 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2410
      Log Koc:  3.382 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.374E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.879  days   
  Kb Half-Life at pH 7:     108.788  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.454 (BCF = 28.47)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.842E+005  hours   (3.268E+004 days)
    Half-Life from Model Lake : 8.555E+006  hours   (3.565E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.00967         15.8         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.205           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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