ChemSpider 2D Image | 2-{[3-(4-Chlorobenzyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}-N-methyl-N-(4-methylcyclohexyl)acetamide | C25H28ClN3O2S

2-{[3-(4-Chlorobenzyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}-N-methyl-N-(4-methylcyclohexyl)acetamide

  • Molecular FormulaC25H28ClN3O2S
  • Average mass470.027 Da
  • Monoisotopic mass469.159088 Da
  • ChemSpider ID11133233

More details:

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

2-{[3-(4-Chlorbenzyl)-4-oxo-3,4-dihydro-2-chinazolinyl]sulfanyl}-N-methyl-N-(4-methylcyclohexyl)acetamid [German] [ACD/IUPAC Name]
2-{[3-(4-Chlorobenzyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}-N-methyl-N-(4-methylcyclohexyl)acetamide [ACD/IUPAC Name]
2-{[3-(4-Chlorobenzyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}-N-méthyl-N-(4-méthylcyclohexyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[3-[(4-chlorophenyl)methyl]-3,4-dihydro-4-oxo-2-quinazolinyl]thio]-N-methyl-N-(4-methylcyclohexyl)- [ACD/Index Name]
2-({3-[(4-CHLOROPHENYL)METHYL]-4-OXOQUINAZOLIN-2-YL}SULFANYL)-N-METHYL-N-(4-METHYLCYCLOHEXYL)ACETAMIDE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 635.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 337.9±34.3 °C
Index of Refraction: 1.648
Molar Refractivity: 132.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 5.10
ACD/BCF (pH 5.5): 4460.72
ACD/KOC (pH 5.5): 14250.73
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 4460.72
ACD/KOC (pH 7.4): 14250.73
Polar Surface Area: 78 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 363.6±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-014  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  0.01816
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.480E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -13.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7617
   Biowin2 (Non-Linear Model)     :   0.4259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8454  (months      )
   Biowin4 (Primary Survey Model) :   3.4151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2627
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0070
 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):  1.76E-009 Pa (1.32E-011 mm Hg)
  Log Koa (Koawin est  ): 18.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E+003 
       Octanol/air (Koa) model:  1.71E+006 
   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 =  65.1290 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.971 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.13E+005
      Log Koc:  5.616 

 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 = 3.616 (BCF = 4134)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.876E+011  hours   (3.699E+010 days)
    Half-Life from Model Lake : 9.683E+012  hours   (4.035E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       0.00055         3.94         1000       
   Water     3.63            1.44e+003    1000       
   Soil      58.2            2.88e+003    1000       
   Sediment  38.1            1.3e+004     0          
     Persistence Time: 4.49e+003 hr

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