ChemSpider 2D Image | N'-[(1E)-2,2-Dimethylpropylidene]benzohydrazide | C12H16N2O

N'-[(1E)-2,2-Dimethylpropylidene]benzohydrazide

  • Molecular FormulaC12H16N2O
  • Average mass204.268 Da
  • Monoisotopic mass204.126266 Da
  • ChemSpider ID9739464

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzoic acid, 2-[(1E)-2,2-dimethylpropylidene]hydrazide [ACD/Index Name]
N'-[(1E)-2,2-Dimethylpropyliden]benzohydrazid [German] [ACD/IUPAC Name]
N'-[(1E)-2,2-Dimethylpropylidene]benzohydrazide [ACD/IUPAC Name]
N'-[(1E)-2,2-Diméthylpropylidène]benzohydrazide [French] [ACD/IUPAC Name]
[372960-11-7] [RN]
372960-11-7 [RN]
77420-83-8 [RN]
dimethylpropylidenebenzohydrazide
EG-0102
MFCD19774574 [MDL number]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.514
    Molar Refractivity: 62.2±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 30.07
    ACD/KOC (pH 5.5): 397.67
    ACD/LogD (pH 7.4): 2.25
    ACD/BCF (pH 7.4): 30.09
    ACD/KOC (pH 7.4): 397.98
    Polar Surface Area: 41 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 34.3±7.0 dyne/cm
    Molar Volume: 206.7±7.0 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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-005  (Modified Grain method)
    Subcooled liquid VP: 8.73E-005 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):  131.7
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  408.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.061E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -6.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5945
   Biowin2 (Non-Linear Model)     :   0.5458
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5576  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1637
   Biowin6 (MITI Non-Linear Model):   0.0822
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1617
 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):  0.0116 Pa (8.73E-005 mm Hg)
  Log Koa (Koawin est  ): 9.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000258 
       Octanol/air (Koa) model:  0.000278 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00922 
       Mackay model           :  0.0202 
       Octanol/air (Koa) model:  0.0218 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1655 E-12 cm3/molecule-sec
      Half-Life =     1.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0147 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1379
      Log Koc:  3.140 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.554 (BCF = 35.77)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.548E+004  hours   (1895 days)
    Half-Life from Model Lake : 4.963E+005  hours   (2.068E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       0.121           25.2         1000       
   Water     14.1            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.274           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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