ChemSpider 2D Image | N'-[(E)-1,3-Benzodioxol-5-ylmethylene]-2-hydroxy-2,2-diphenylacetohydrazide | C22H18N2O4

N'-[(E)-1,3-Benzodioxol-5-ylmethylene]-2-hydroxy-2,2-diphenylacetohydrazide

  • Molecular FormulaC22H18N2O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5279496

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzeneacetic acid, α-hydroxy-α-phenyl-, 2-[(1E)-1,3-benzodioxol-5-ylmethylene]hydrazide [ACD/Index Name]
N'-[(E)-1,3-Benzodioxol-5-ylmethylen]-2-hydroxy-2,2-diphenylacetohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-1,3-Benzodioxol-5-ylmethylene]-2-hydroxy-2,2-diphenylacetohydrazide [ACD/IUPAC Name]
N'-[(E)-1,3-Benzodioxol-5-ylméthylène]-2-hydroxy-2,2-diphénylacétohydrazide [French] [ACD/IUPAC Name]
331430-93-4 [RN]
Hydroxy-diphenyl-acetic acid benzo[1,3]dioxol-5-ylmethylene-hydrazide
KDQFQKZJQZEEKD-OEAKJJBVSA-N
MFCD00357345
N-((1E)-2-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-1-azavinyl)-2-hydroxy-2,2-dipheny lacetamide
N-((1E)-2-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-1-azavinyl)-2-hydroxy-2,2-diphenylacetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11180096 [DBID]
BAS 00405291 [DBID]
NSC106725 [DBID]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-015  (Modified Grain method)
    Subcooled liquid VP: 1.56E-012 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):  281.9
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2747.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ethers
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.150E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -10.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0532
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1864  (months      )
   Biowin4 (Primary Survey Model) :   3.1444  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2613
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0370
 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):  2.08E-010 Pa (1.56E-012 mm Hg)
  Log Koa (Koawin est  ): 12.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E+004 
       Octanol/air (Koa) model:  0.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.9471 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.560 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  658.9
      Log Koc:  2.819 

 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 = 0.376 (BCF = 2.378)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.474E+009  hours   (1.031E+008 days)
    Half-Life from Model Lake : 2.698E+010  hours   (1.124E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.0357          0.676        1000       
   Water     43.3            1.44e+003    1000       
   Soil      56.5            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 871 hr

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