ChemSpider 2D Image | 2-(Diphenylacetyl)-3-hydrazono-1-indanone | C23H18N2O2

2-(Diphenylacetyl)-3-hydrazono-1-indanone

  • Molecular FormulaC23H18N2O2
  • Average mass354.401 Da
  • Monoisotopic mass354.136841 Da
  • ChemSpider ID83946

More details:

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

1H-Indene-1,3(2H)-dione, 2-(2,2-diphenylacetyl)-, monohydrazone [ACD/Index Name]
2-(2,2-Diphénylacétyl)-3-hydrazono-1-indanone [French] [ACD/IUPAC Name]
2-(Diphenylacetyl)-1,3-indandione 1-hydrazone
2-(Diphenylacetyl)-3-hydrazono-1-indanon [German] [ACD/IUPAC Name]
2-(Diphenylacetyl)-3-hydrazono-1-indanone [ACD/IUPAC Name]
2-(Diphenylacetyl)-3-hydrazonoindan-1-one
225-821-3 [EINECS]
5102-79-4 [RN]
2-(2,2-diphenylacetyl)-3-hydrazono-indan-1-one
2-(diphenylacetyl)-1H-indene-1,3(2H)-dione 1-hydrazone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ICCB1_000124 [DBID]
NCIOpen2_008988 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 560.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 292.7±32.9 °C
Index of Refraction: 1.659
Molar Refractivity: 105.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 60.41
ACD/KOC (pH 5.5): 324.34
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 57.46
ACD/KOC (pH 7.4): 308.49
Polar Surface Area: 73 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 284.7±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) =  3.37
    Log Kow (Exper. database match) =  3.62
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.6E-011  (Modified Grain method)
    MP  (exp database):  241-243 deg C
    Subcooled liquid VP: 1.65E-008 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):  4.72
       log Kow used: 3.62 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0923 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.509E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (exp database)
  Log Kaw used:  -12.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9033
   Biowin2 (Non-Linear Model)     :   0.7765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3402  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2332  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0110
   Biowin6 (MITI Non-Linear Model):   0.0144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8893
 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):  2.2E-006 Pa (1.65E-008 mm Hg)
  Log Koa (Koawin est  ): 16.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36 
       Octanol/air (Koa) model:  9.55E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4819 E-12 cm3/molecule-sec
      Half-Life =     0.691 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.290 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.436E+005
      Log Koc:  5.157 

 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 = 1.247 (BCF = 17.68)
       log Kow used: 3.62 (expkow database)

 Volatilization from Water:
    Henry LC:  2.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.207E+011  hours   (1.753E+010 days)
    Half-Life from Model Lake : 4.589E+012  hours   (1.912E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       2.93e-006       16.6         1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.1             8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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