ChemSpider 2D Image | Benzo[h]quinazolin-4(3H)-one, 5-cyclohexyl-2-(heptylthio)-5,6-dihydro-5-methyl- | C26H36N2OS

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

  • Molecular FormulaC26H36N2OS
  • Average mass424.642 Da
  • Monoisotopic mass424.254822 Da
  • ChemSpider ID2986198

More details:

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

5-Cyclohexyl-2-(heptylsulfanyl)-5-methyl-5,6-dihydrobenzo[h]chinazolin-4(1H)-on [German] [ACD/IUPAC Name]
5-Cyclohexyl-2-(heptylsulfanyl)-5-methyl-5,6-dihydrobenzo[h]quinazolin-4(1H)-one [ACD/IUPAC Name]
5-Cyclohexyl-2-(heptylsulfanyl)-5-méthyl-5,6-dihydrobenzo[h]quinazolin-4(1H)-one [French] [ACD/IUPAC Name]
5-cyclohexyl-2-(heptylsulfanyl)-5-methyl-5,6-dihydrobenzo[h]quinazolin-4(3H)-one
Benzo[h]quinazolin-4(1H)-one, 5-cyclohexyl-2-(heptylthio)-5,6-dihydro-5-methyl- [ACD/Index Name]
Benzo[h]quinazolin-4(3H)-one, 5-cyclohexyl-2-(heptylthio)-5,6-dihydro-5-methyl-
376374-20-8 [RN]
5-cyclohexyl-2-(heptylsulfanyl)-5-methyl-5,6-dihydrobenzo[h]quinazolin-4-ol
5-cyclohexyl-2-heptylsulfanyl-5-methyl-1,6-dihydrobenzo[h]quinazolin-4-one
5-CYCLOHEXYL-2-HEPTYLSULFANYL-5-METHYL-3,6-DIHYDROBENZO[H]QUINAZOLIN-4-ONE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 562.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 293.8±32.9 °C
    Index of Refraction: 1.620
    Molar Refractivity: 127.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 9.54
    ACD/LogD (pH 5.5): 8.57
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 1093968.50
    ACD/LogD (pH 7.4): 8.57
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 1093968.50
    Polar Surface Area: 67 Å2
    Polarizability: 50.4±0.5 10-24cm3
    Surface Tension: 44.4±7.0 dyne/cm
    Molar Volume: 361.6±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) =  8.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-014  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  0.0001227
       log Kow used: 8.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00096394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.700E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.48  (KowWin est)
  Log Kaw used:  -9.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5246
   Biowin2 (Non-Linear Model)     :   0.0892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2721  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2822  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0980
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8832
 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):  1.56E-009 Pa (1.17E-011 mm Hg)
  Log Koa (Koawin est  ): 18.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E+003 
       Octanol/air (Koa) model:  4.8E+005 
   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 = 120.2756 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.067 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    :  1.428E+008
      Log Koc:  8.155 

 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 = 2.780 (BCF = 601.9)
       log Kow used: 8.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.192E+008  hours   (1.33E+007 days)
    Half-Life from Model Lake : 3.482E+009  hours   (1.451E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0249          1.84         1000       
   Water     1.88            900          1000       
   Soil      29.3            1.8e+003     1000       
   Sediment  68.8            8.1e+003     0          
     Persistence Time: 3.17e+003 hr

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