ChemSpider 2D Image | 2-[(2E)-2-(4-Methoxybenzylidene)hydrazino]-3-phenyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one | C31H30N4O2

2-[(2E)-2-(4-Methoxybenzylidene)hydrazino]-3-phenyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one

  • Molecular FormulaC31H30N4O2
  • Average mass490.595 Da
  • Monoisotopic mass490.236877 Da
  • ChemSpider ID7868189

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(2E)-2-(4-Methoxybenzylidene)hydrazino]-3-phenyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one [ACD/IUPAC Name]
Benzaldehyde, 4-methoxy-, 1-[2-(4,6-dihydro-4-oxo-3-phenylspiro[benzo[h]quinazoline-5(3H),1'-cyclohexan]-2-yl)hydrazone] [ACD/Index Name]
2-[(2E)-2-(4-methoxybenzylidene)hydrazinyl]-3-phenyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-phenylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
337488-11-6 [RN]

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

BAS 01312919 [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: 667.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.1±3.0 kJ/mol
    Flash Point: 357.3±34.3 °C
    Index of Refraction: 1.664
    Molar Refractivity: 145.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.85
    ACD/LogD (pH 5.5): 6.90
    ACD/BCF (pH 5.5): 103637.91
    ACD/KOC (pH 5.5): 135419.88
    ACD/LogD (pH 7.4): 6.90
    ACD/BCF (pH 7.4): 103641.55
    ACD/KOC (pH 7.4): 135424.63
    Polar Surface Area: 66 Å2
    Polarizability: 57.8±0.5 10-24cm3
    Surface Tension: 50.5±7.0 dyne/cm
    Molar Volume: 393.1±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) =  8.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-015  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  8.205e-005
       log Kow used: 8.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0054243 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.250E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.20  (KowWin est)
  Log Kaw used:  -13.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8549
   Biowin2 (Non-Linear Model)     :   0.8368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7377  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2054  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2175
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6788
 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):  3E-010 Pa (2.25E-012 mm Hg)
  Log Koa (Koawin est  ): 22.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+004 
       Octanol/air (Koa) model:  3.82E+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 = 139.9327 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.917 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    :  6.48E+007
      Log Koc:  7.812 

 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 = 3.169 (BCF = 1475)
       log Kow used: 8.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.208E+012  hours   (2.17E+011 days)
    Half-Life from Model Lake : 5.682E+013  hours   (2.367E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.000181        1.61         1000       
   Water     0.594           4.32e+003    1000       
   Soil      52.3            8.64e+003    1000       
   Sediment  47.1            3.89e+004    0          
     Persistence Time: 1.48e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement