ChemSpider 2D Image | N'-(4-Isopropylbenzylidene)-2,2-diphenylacetohydrazide | C24H24N2O

N'-(4-Isopropylbenzylidene)-2,2-diphenylacetohydrazide

  • Molecular FormulaC24H24N2O
  • Average mass356.460 Da
  • Monoisotopic mass356.188873 Da
  • ChemSpider ID1402921

More details:

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

Benzeneacetic acid, α-phenyl-, 2-[[4-(1-methylethyl)phenyl]methylene]hydrazide [ACD/Index Name]
N'-(4-Isopropylbenzyliden)-2,2-diphenylacetohydrazid [German] [ACD/IUPAC Name]
N'-(4-Isopropylbenzylidene)-2,2-diphenylacetohydrazide [ACD/IUPAC Name]
N'-(4-Isopropylbenzylidène)-2,2-diphénylacétohydrazide [French] [ACD/IUPAC Name]

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

ZINC02131763 [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: 1.577
Molar Refractivity: 112.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.82
ACD/LogD (pH 5.5): 6.00
ACD/BCF (pH 5.5): 21217.05
ACD/KOC (pH 5.5): 43513.80
ACD/LogD (pH 7.4): 6.00
ACD/BCF (pH 7.4): 21217.02
ACD/KOC (pH 7.4): 43513.76
Polar Surface Area: 41 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 39.3±7.0 dyne/cm
Molar Volume: 338.2±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-011  (Modified Grain method)
    Subcooled liquid VP: 6.96E-009 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):  0.07998
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.055E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -8.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9434
   Biowin2 (Non-Linear Model)     :   0.9370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3057  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2062  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2617
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3524
 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):  9.28E-007 Pa (6.96E-009 mm Hg)
  Log Koa (Koawin est  ): 14.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.23 
       Octanol/air (Koa) model:  94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.9882 E-12 cm3/molecule-sec
      Half-Life =     0.412 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.355E+006
      Log Koc:  6.803 

 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 = 3.673 (BCF = 4709)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.612E+007  hours   (1.505E+006 days)
    Half-Life from Model Lake : 3.941E+008  hours   (1.642E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       0.022           9.88         1000       
   Water     4.69            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  41.7            8.1e+003     0          
     Persistence Time: 2.85e+003 hr

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