ChemSpider 2D Image | Isopropanone benzoylhydrazone | C10H12N2O

Isopropanone benzoylhydrazone

  • Molecular FormulaC10H12N2O
  • Average mass176.215 Da
  • Monoisotopic mass176.094955 Da
  • ChemSpider ID17817

More details:

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

3408-16-0 [RN]
Benzoic acid, 2-(1-methylethylidene)hydrazide [ACD/Index Name]
Isopropanone benzoylhydrazone
N'-Isopropylidenbenzohydrazid [German] [ACD/IUPAC Name]
N'-Isopropylidenebenzohydrazide [ACD/IUPAC Name]
N'-Isopropylidènebenzohydrazide [French] [ACD/IUPAC Name]
4-09-00-00924 [Beilstein]
Acetone benzoylhydrazone
Benzoic acid isopropylidene-hydrazide
Benzoic acid, (1-methylethylidene)hydrazide (9CI)
More...

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

6BA3BD9JR1 [DBID]
AG-777/25006443 [DBID]
AI3-21125 [DBID]
AIDS008977 [DBID]
AIDS-008977 [DBID]
BRN 1943256 [DBID]
NSC 170280 [DBID]
NSC 50992 [DBID]
NSC170280 [DBID]
NSC50992 [DBID]
More...

    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: 1.532
    Molar Refractivity: 52.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.23
    ACD/LogD (pH 5.5): 1.42
    ACD/BCF (pH 5.5): 7.13
    ACD/KOC (pH 5.5): 141.83
    ACD/LogD (pH 7.4): 1.43
    ACD/BCF (pH 7.4): 7.14
    ACD/KOC (pH 7.4): 142.21
    Polar Surface Area: 41 Å2
    Polarizability: 20.9±0.5 10-24cm3
    Surface Tension: 35.8±7.0 dyne/cm
    Molar Volume: 170.0±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000197 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):  271.6
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  837.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.536E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -6.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7917
   Biowin2 (Non-Linear Model)     :   0.9093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8318  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2298
   Biowin6 (MITI Non-Linear Model):   0.1276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4180
 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):  0.0263 Pa (0.000197 mm Hg)
  Log Koa (Koawin est  ): 9.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000114 
       Octanol/air (Koa) model:  0.000303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00411 
       Mackay model           :  0.00905 
       Octanol/air (Koa) model:  0.0236 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6120 E-12 cm3/molecule-sec
      Half-Life =     1.405 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.862 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00658 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  523.9
      Log Koc:  2.719 

 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 = 1.396 (BCF = 24.92)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.473E+004  hours   (3114 days)
    Half-Life from Model Lake : 8.154E+005  hours   (3.397E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       0.17            33.7         1000       
   Water     18.3            360          1000       
   Soil      81.4            720          1000       
   Sediment  0.184           3.24e+003    0          
     Persistence Time: 730 hr

    Click to predict properties on the Chemicalize site


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