ChemSpider 2D Image | 3-Benzyl-2-[(2E)-2-benzylidenehydrazino]-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one | C30H28N4O

3-Benzyl-2-[(2E)-2-benzylidenehydrazino]-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one

  • Molecular FormulaC30H28N4O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5263039

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Benzyl-2-[(2E)-2-benzylidenehydrazino]-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one [ACD/IUPAC Name]
Benzaldehyde, 1-[2-[4,6-dihydro-4-oxo-3-(phenylmethyl)spiro[benzo[h]quinazoline-5(3H),1'-cyclopentan]-2-yl]hydrazone] [ACD/Index Name]
(2E)-3-benzyl-2-[(2E)-benzylidenehydrazinylidene]-2,3-dihydro-1H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one
380866-28-4 [RN]
3-benzyl-2-[(2E)-2-benzylidenehydrazinyl]-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one
3-benzyl-2-[(2E)-2-benzylidenehydrazinyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one

    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) =  7.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-014  (Modified Grain method)
    Subcooled liquid VP: 1.01E-011 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):  0.0002192
       log Kow used: 7.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0067626 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.976E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.92  (KowWin est)
  Log Kaw used:  -14.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8653
   Biowin2 (Non-Linear Model)     :   0.8337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8842  (months      )
   Biowin4 (Primary Survey Model) :   3.1765  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3910
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5418
 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):  1.35E-009 Pa (1.01E-011 mm Hg)
  Log Koa (Koawin est  ): 22.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+003 
       Octanol/air (Koa) model:  4.58E+009 
   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 = 125.6618 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.021 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  4.009E+008
      Log Koc:  8.603 

 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 = 3.547 (BCF = 3523)
       log Kow used: 7.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.153E+013  hours   (4.803E+011 days)
    Half-Life from Model Lake : 1.258E+014  hours   (5.24E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       4.04e-005       1.77         1000       
   Water     1.17            1.44e+003    1000       
   Soil      42.2            2.88e+003    1000       
   Sediment  56.7            1.3e+004     0          
     Persistence Time: 6.23e+003 hr

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