ChemSpider 2D Image | 4-Ethylbenzohydrazide | C9H12N2O

4-Ethylbenzohydrazide

  • Molecular FormulaC9H12N2O
  • Average mass164.204 Da
  • Monoisotopic mass164.094955 Da
  • ChemSpider ID278349

More details:

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

4-Ethylbenzohydrazid [German] [ACD/IUPAC Name]
4-Ethylbenzohydrazide [ACD/IUPAC Name]
4-Éthylbenzohydrazide [French] [ACD/IUPAC Name]
64328-55-8 [RN]
Benzoic acid, 4-ethyl-, hydrazide [ACD/Index Name]
Benzoic acid, 4-ethyl-,hydrazide
ZMVR D2 [WLN]
[64328-55-8] [RN]
1-ethylbenzene-4-carbohydrazide
4-Ethylbenzhydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC233856 [DBID]
ZINC00153356 [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: 1.559
    Molar Refractivity: 48.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.24
    ACD/LogD (pH 5.5): 0.88
    ACD/BCF (pH 5.5): 2.74
    ACD/KOC (pH 5.5): 71.61
    ACD/LogD (pH 7.4): 0.88
    ACD/BCF (pH 7.4): 2.76
    ACD/KOC (pH 7.4): 71.92
    Polar Surface Area: 55 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 44.2±3.0 dyne/cm
    Molar Volume: 149.8±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000145 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):  4064
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0878e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.241E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -9.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7240
   Biowin2 (Non-Linear Model)     :   0.7780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7614  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1718
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2530
 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):  0.0193 Pa (0.000145 mm Hg)
  Log Koa (Koawin est  ): 10.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000155 
       Octanol/air (Koa) model:  0.0114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00557 
       Mackay model           :  0.0123 
       Octanol/air (Koa) model:  0.476 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0180 E-12 cm3/molecule-sec
      Half-Life =     0.971 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.649 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00892 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  311.8
      Log Koc:  2.494 

 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 = 0.388 (BCF = 2.445)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.517E+007  hours   (2.299E+006 days)
    Half-Life from Model Lake : 6.018E+008  hours   (2.508E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.000291        23.3         1000       
   Water     30.3            360          1000       
   Soil      69.7            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 643 hr

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