ChemSpider 2D Image | 3-(Cyclohexylmethyl)-2-(methylsulfanyl)-4(3H)-quinazolinone | C16H20N2OS

3-(Cyclohexylmethyl)-2-(methylsulfanyl)-4(3H)-quinazolinone

  • Molecular FormulaC16H20N2OS
  • Average mass288.408 Da
  • Monoisotopic mass288.129639 Da
  • ChemSpider ID625469

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

3-(Cyclohexylmethyl)-2-(methylsulfanyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-(Cyclohexylmethyl)-2-(methylsulfanyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(Cyclohexylméthyl)-2-(méthylsulfanyl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-(cyclohexylmethyl)-2-(methylsulfanyl)quinazolin-4(3H)-one
4(3H)-Quinazolinone, 3-(cyclohexylmethyl)-2-(methylthio)- [ACD/Index Name]
3-(CYCLOHEXYLMETHYL)-2-(METHYLSULFANYL)QUINAZOLIN-4-ONE
3-(cyclohexylmethyl)-2-(methylthio)-4(3H)-quinazolinone
3-(cyclohexylmethyl)-2-methylsulfanylquinazolin-4-one
331971-83-6 [RN]
AC1LERDK
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/11720016 [DBID]
ChemDiv2_004103 [DBID]
EU-0009444 [DBID]
ZINC00114957 [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: 443.4±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 222.0±24.0 °C
    Index of Refraction: 1.648
    Molar Refractivity: 84.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 857.63
    ACD/KOC (pH 5.5): 4377.79
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 857.63
    ACD/KOC (pH 7.4): 4377.80
    Polar Surface Area: 58 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 48.3±7.0 dyne/cm
    Molar Volume: 231.1±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-008  (Modified Grain method)
    Subcooled liquid VP: 9.49E-007 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):  1.549
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.533 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.390E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -9.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8204
   Biowin2 (Non-Linear Model)     :   0.8327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5076  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1745
   Biowin6 (MITI Non-Linear Model):   0.0506
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7277
 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):  0.000127 Pa (9.49E-007 mm Hg)
  Log Koa (Koawin est  ): 13.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0237 
       Octanol/air (Koa) model:  12.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.461 
       Mackay model           :  0.655 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2652 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.746 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.558 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.408E+004
      Log Koc:  4.382 

 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 = 2.876 (BCF = 751.9)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.803E+007  hours   (2.001E+006 days)
    Half-Life from Model Lake :  5.24E+008  hours   (2.183E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.000297        7.49         1000       
   Water     9.6             900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  9.89            8.1e+003     0          
     Persistence Time: 2.04e+003 hr

    Click to predict properties on the Chemicalize site


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