ChemSpider 2D Image | Benzo[h]quinazolin-4(3H)-one, 2-(butylthio)-5-cyclohexyl-5,6-dihydro-5-methyl- | C23H30N2OS

Benzo[h]quinazolin-4(3H)-one, 2-(butylthio)-5-cyclohexyl-5,6-dihydro-5-methyl-

  • Molecular FormulaC23H30N2OS
  • Average mass382.562 Da
  • Monoisotopic mass382.207886 Da
  • ChemSpider ID4287898

More details:

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

2-(Butylsulfanyl)-5-cyclohexyl-5-methyl-5,6-dihydrobenzo[h]chinazolin-4(1H)-on [German] [ACD/IUPAC Name]
2-(Butylsulfanyl)-5-cyclohexyl-5-methyl-5,6-dihydrobenzo[h]quinazolin-4(1H)-one [ACD/IUPAC Name]
2-(Butylsulfanyl)-5-cyclohexyl-5-méthyl-5,6-dihydrobenzo[h]quinazolin-4(1H)-one [French] [ACD/IUPAC Name]
2-(butylsulfanyl)-5-cyclohexyl-5-methyl-5,6-dihydrobenzo[h]quinazolin-4(3H)-one
Benzo[h]quinazolin-4(1H)-one, 2-(butylthio)-5-cyclohexyl-5,6-dihydro-5-methyl- [ACD/Index Name]
Benzo[h]quinazolin-4(3H)-one, 2-(butylthio)-5-cyclohexyl-5,6-dihydro-5-methyl-
2-butylsulfanyl-5-cyclohexyl-5-methyl-1,6-dihydrobenzo[h]quinazolin-4-one
2-BUTYLSULFANYL-5-CYCLOHEXYL-5-METHYL-3,6-DIHYDROBENZO[H]QUINAZOLIN-4-ONE
375349-36-3 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 530.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 274.6±32.9 °C
    Index of Refraction: 1.642
    Molar Refractivity: 113.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.94
    ACD/LogD (pH 5.5): 6.99
    ACD/BCF (pH 5.5): 120671.97
    ACD/KOC (pH 5.5): 151005.16
    ACD/LogD (pH 7.4): 6.99
    ACD/BCF (pH 7.4): 120671.97
    ACD/KOC (pH 7.4): 151005.16
    Polar Surface Area: 67 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 46.3±7.0 dyne/cm
    Molar Volume: 313.5±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) =  7.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-013  (Modified Grain method)
    Subcooled liquid VP: 9.52E-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):  0.004056
       log Kow used: 7.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.438E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.01  (KowWin est)
  Log Kaw used:  -10.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5446
   Biowin2 (Non-Linear Model)     :   0.1511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3651  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1211
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9612
 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):  1.27E-008 Pa (9.52E-011 mm Hg)
  Log Koa (Koawin est  ): 17.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  236 
       Octanol/air (Koa) model:  3.79E+004 
   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 = 116.0365 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.106 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    :  2.275E+007
      Log Koc:  7.357 

 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 = 4.798 (BCF = 6.28e+004)
       log Kow used: 7.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.069E+008  hours   (2.945E+007 days)
    Half-Life from Model Lake : 7.712E+009  hours   (3.213E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.85  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.0206          1.89         1000       
   Water     2.04            900          1000       
   Soil      32.5            1.8e+003     1000       
   Sediment  65.4            8.1e+003     0          
     Persistence Time: 3.25e+003 hr

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