ChemSpider 2D Image | 2-Hydroxy-2,2-bis(4-methylphenyl)-N-phenyl-N'-[(E)-phenylmethylene]acetohydrazide | C29H26N2O2

2-Hydroxy-2,2-bis(4-methylphenyl)-N-phenyl-N'-[(E)-phenylmethylene]acetohydrazide

  • Molecular FormulaC29H26N2O2
  • Average mass434.529 Da
  • Monoisotopic mass434.199432 Da
  • ChemSpider ID7874882

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Hydroxy-2,2-bis(4-methylphenyl)-N-phenyl-N'-[(E)-phenylmethylen]acetohydrazid [German] [ACD/IUPAC Name]
2-Hydroxy-2,2-bis(4-methylphenyl)-N-phenyl-N'-[(E)-phenylmethylene]acetohydrazide [ACD/IUPAC Name]
2-Hydroxy-2,2-bis(4-méthylphényl)-N-phényl-N'-[(E)-phénylméthylène]acétohydrazide [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-hydroxy-4-methyl-α-(4-methylphenyl)-, 1-phenyl-2-[(1E)-phenylmethylene]hydrazide [ACD/Index Name]
2-hydroxy-2,2-bis(4-methylphenyl)-N-phenyl-N'-[(E)-phenylmethylidene]acetohydrazide
Hydroxy-di-p-tolyl-acetic acid N'-benzylidene-N-phenyl-hydrazide
N-((1E)-2-phenyl-1-azavinyl)-2,2-bis(4-methylphenyl)-2-hydroxy-N-phenylacetamide

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

A2574/0109788 [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: 618.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 327.7±34.3 °C
Index of Refraction: 1.592
Molar Refractivity: 134.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.25
ACD/LogD (pH 5.5): 5.97
ACD/BCF (pH 5.5): 20377.56
ACD/KOC (pH 5.5): 42274.33
ACD/LogD (pH 7.4): 5.97
ACD/BCF (pH 7.4): 20376.04
ACD/KOC (pH 7.4): 42271.17
Polar Surface Area: 53 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 42.8±7.0 dyne/cm
Molar Volume: 398.6±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.9E-016  (Modified Grain method)
    Subcooled liquid VP: 2.59E-013 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):  0.01026
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0073861 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.402E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -9.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7223
   Biowin2 (Non-Linear Model)     :   0.4669
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9211  (months      )
   Biowin4 (Primary Survey Model) :   2.9401  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2919
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4900
 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):  3.45E-011 Pa (2.59E-013 mm Hg)
  Log Koa (Koawin est  ): 15.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E+004 
       Octanol/air (Koa) model:  564 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.6077 E-12 cm3/molecule-sec
      Half-Life =     0.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.061 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.03E+006
      Log Koc:  6.013 

 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 = 4.042 (BCF = 1.102e+004)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.925E+007  hours   (3.302E+006 days)
    Half-Life from Model Lake : 8.646E+008  hours   (3.602E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.96  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       0.0614          8.12         1000       
   Water     2.42            1.44e+003    1000       
   Soil      38.9            2.88e+003    1000       
   Sediment  58.6            1.3e+004     0          
     Persistence Time: 4.33e+003 hr

Click to predict properties on the Chemicalize site


Advertisement