ChemSpider 2D Image | 4-(2-Methyl-2-butanyl)-3'-phenyl-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one | C24H30N2O

4-(2-Methyl-2-butanyl)-3'-phenyl-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one

  • Molecular FormulaC24H30N2O
  • Average mass362.508 Da
  • Monoisotopic mass362.235809 Da
  • ChemSpider ID1293270

More details:

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

4-(2-Methyl-2-butanyl)-3'-phenyl-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-on [German] [ACD/IUPAC Name]
4-(2-Methyl-2-butanyl)-3'-phenyl-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one [ACD/IUPAC Name]
4-(2-Méthyl-2-butanyl)-3'-phényl-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one [French] [ACD/IUPAC Name]
4-(2-methylbutan-2-yl)-3'-phenyl-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one
Spiro[cyclohexane-1,2'(1'H)-quinazolin]-4'(3'H)-one, 4-(1,1-dimethylpropyl)-3'-phenyl- [ACD/Index Name]
346458-08-0 [RN]
4-(1,1-dimethylpropyl)-3'-phenyl-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one
4'-(2-methylbutan-2-yl)-3-phenylspiro[1H-quinazoline-2,1'-cyclohexane]-4-one
4-tert-pentyl-3'-phenyl-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one

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

ZINC01821097 [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: 523.5±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 270.4±28.2 °C
    Index of Refraction: 1.607
    Molar Refractivity: 110.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.57
    ACD/LogD (pH 5.5): 5.66
    ACD/BCF (pH 5.5): 11748.22
    ACD/KOC (pH 5.5): 28498.94
    ACD/LogD (pH 7.4): 5.66
    ACD/BCF (pH 7.4): 11752.57
    ACD/KOC (pH 7.4): 28509.49
    Polar Surface Area: 32 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 49.1±5.0 dyne/cm
    Molar Volume: 320.3±5.0 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) =  7.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-010  (Modified Grain method)
    Subcooled liquid VP: 2.56E-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):  0.004851
       log Kow used: 7.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0067757 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.517E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.06  (KowWin est)
  Log Kaw used:  -6.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3116
   Biowin2 (Non-Linear Model)     :   0.0473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8067  (months      )
   Biowin4 (Primary Survey Model) :   3.1198  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0462
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9721
 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):  3.41E-006 Pa (2.56E-008 mm Hg)
  Log Koa (Koawin est  ): 13.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  4.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.2161 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.063 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.962E+005
      Log Koc:  5.293 

 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 = 4.726 (BCF = 5.321e+004)
       log Kow used: 7.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.286E+004  hours   (3036 days)
    Half-Life from Model Lake :  7.95E+005  hours   (3.313E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.09  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       0.0329          4.13         1000       
   Water     1.5             1.44e+003    1000       
   Soil      32.8            2.88e+003    1000       
   Sediment  65.6            1.3e+004     0          
     Persistence Time: 4.81e+003 hr

    Click to predict properties on the Chemicalize site


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