ChemSpider 2D Image | 2-[(7-Chloro-3-cyclohexyl-4-oxo-3,4-dihydro-2-quinazolinyl)sulfanyl]-N-(2-cyano-3-methyl-2-butanyl)acetamide | C22H27ClN4O2S

2-[(7-Chloro-3-cyclohexyl-4-oxo-3,4-dihydro-2-quinazolinyl)sulfanyl]-N-(2-cyano-3-methyl-2-butanyl)acetamide

  • Molecular FormulaC22H27ClN4O2S
  • Average mass446.993 Da
  • Monoisotopic mass446.154327 Da
  • ChemSpider ID3781760

More details:

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

2-[(7-Chlor-3-cyclohexyl-4-oxo-3,4-dihydro-2-chinazolinyl)sulfanyl]-N-(2-cyan-3-methyl-2-butanyl)acetamid [German] [ACD/IUPAC Name]
2-[(7-Chloro-3-cyclohexyl-4-oxo-3,4-dihydro-2-quinazolinyl)sulfanyl]-N-(2-cyano-3-methyl-2-butanyl)acetamide [ACD/IUPAC Name]
2-[(7-Chloro-3-cyclohexyl-4-oxo-3,4-dihydro-2-quinazolinyl)sulfanyl]-N-(2-cyano-3-méthyl-2-butanyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(7-chloro-3-cyclohexyl-3,4-dihydro-4-oxo-2-quinazolinyl)thio]-N-(1-cyano-1,2-dimethylpropyl)- [ACD/Index Name]
2-[(7-chloro-3-cyclohexyl-4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]-N-(1-cyano-1,2-dimethylpropyl)acetamide
778619-76-4 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.641
Molar Refractivity: 122.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1069.59
ACD/KOC (pH 5.5): 5127.59
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1069.45
ACD/KOC (pH 7.4): 5126.94
Polar Surface Area: 111 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 50.1±7.0 dyne/cm
Molar Volume: 339.1±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.17E-015  (Modified Grain method)
    Subcooled liquid VP: 4.77E-012 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):  0.1126
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.845 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.86E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.745E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -15.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9667
   Biowin2 (Non-Linear Model)     :   0.9574
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6353  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2944  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0944
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8083
 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):  6.36E-010 Pa (4.77E-012 mm Hg)
  Log Koa (Koawin est  ): 19.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.72E+003 
       Octanol/air (Koa) model:  2.11E+007 
   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 =  89.6683 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.431 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 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    :  3.686E+004
      Log Koc:  4.567 

 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 = 2.794 (BCF = 622.9)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  9.86E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.255E+014  hours   (5.231E+012 days)
    Half-Life from Model Lake :  1.37E+015  hours   (5.706E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       5.82e-006       2.78         1000       
   Water     3.53            4.32e+003    1000       
   Soil      90.5            8.64e+003    1000       
   Sediment  5.92            3.89e+004    0          
     Persistence Time: 8.63e+003 hr

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