ChemSpider 2D Image | 2-Benzyl-1H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one | C24H24N2O

2-Benzyl-1H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one

  • Molecular FormulaC24H24N2O
  • Average mass356.460 Da
  • Monoisotopic mass356.188873 Da
  • ChemSpider ID1293150

More details:

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

2-Benzyl-1H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one [ACD/IUPAC Name]
2-benzyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
Spiro[benzo[h]quinazoline-5(1H),1'-cyclohexan]-4(6H)-one, 2-(phenylmethyl)- [ACD/Index Name]
Spiro[benzo[h]quinazoline-5(3H),1'-cyclohexan]-4(6H)-one, 2-(phenylmethyl)-
146828-55-9 [RN]
2-benzyl-6H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-ol
2-benzylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one

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

BAS 00335779 [DBID]
ChemDiv1_023795 [DBID]
ZINC01820598 [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: 554.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 289.0±32.9 °C
    Index of Refraction: 1.672
    Molar Refractivity: 107.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.10
    ACD/LogD (pH 5.5): 5.68
    ACD/BCF (pH 5.5): 12151.94
    ACD/KOC (pH 5.5): 29198.44
    ACD/LogD (pH 7.4): 5.68
    ACD/BCF (pH 7.4): 12153.71
    ACD/KOC (pH 7.4): 29202.67
    Polar Surface Area: 41 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 50.1±7.0 dyne/cm
    Molar Volume: 288.3±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) =  6.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-013  (Modified Grain method)
    Subcooled liquid VP: 1.27E-010 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):  0.0181
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033453 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.021E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.43  (KowWin est)
  Log Kaw used:  -9.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6313
   Biowin2 (Non-Linear Model)     :   0.3051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0716  (months      )
   Biowin4 (Primary Survey Model) :   3.0478  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2195
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9825
 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):  1.69E-008 Pa (1.27E-010 mm Hg)
  Log Koa (Koawin est  ): 16.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  177 
       Octanol/air (Koa) model:  4.1E+003 
   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 = 104.8631 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.224 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    :  2.634E+007
      Log Koc:  7.421 

 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 = 4.255 (BCF = 1.797e+004)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.806E+008  hours   (1.169E+007 days)
    Half-Life from Model Lake : 3.061E+009  hours   (1.275E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.56  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       0.0172          2.06         1000       
   Water     1.96            1.44e+003    1000       
   Soil      35.7            2.88e+003    1000       
   Sediment  62.3            1.3e+004     0          
     Persistence Time: 4.54e+003 hr

    Click to predict properties on the Chemicalize site


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