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Search term: MF = 'C_{23}H_{22}ClN_{3}O'
ChemSpider 2D Image | 2-(2-Chloro-3-quinolinyl)-3-cyclohexyl-2,3-dihydro-4(1H)-quinazolinone | C23H22ClN3O

2-(2-Chloro-3-quinolinyl)-3-cyclohexyl-2,3-dihydro-4(1H)-quinazolinone

  • Molecular FormulaC23H22ClN3O
  • Average mass391.893 Da
  • Monoisotopic mass391.145142 Da
  • ChemSpider ID3801699

More details:

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

2-(2-Chlor-3-chinolinyl)-3-cyclohexyl-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-(2-Chloro-3-quinoléinyl)-3-cyclohexyl-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
2-(2-Chloro-3-quinolinyl)-3-cyclohexyl-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
2-(2-chloroquinolin-3-yl)-3-cyclohexyl-2,3-dihydroquinazolin-4(1H)-one
4(1H)-Quinazolinone, 2-(2-chloro-3-quinolinyl)-3-cyclohexyl-2,3-dihydro- [ACD/Index Name]
2-(2-chloro(3-quinolyl))-3-cyclohexyl-1,2,3-trihydroquinazolin-4-one
2-(2-chloroquinolin-3-yl)-3-cyclohexyl-1,2,3,4-tetrahydroquinazolin-4-one
2-(2-chloroquinolin-3-yl)-3-cyclohexyl-1,2-dihydroquinazolin-4-one
634177-26-7 [RN]
MFCD03819491
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 600.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 317.1±31.5 °C
    Index of Refraction: 1.659
    Molar Refractivity: 111.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 4.23
    ACD/BCF (pH 5.5): 966.13
    ACD/KOC (pH 5.5): 4767.47
    ACD/LogD (pH 7.4): 4.23
    ACD/BCF (pH 7.4): 966.13
    ACD/KOC (pH 7.4): 4767.49
    Polar Surface Area: 45 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 303.4±3.0 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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-012  (Modified Grain method)
    Subcooled liquid VP: 4.84E-010 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):  0.9756
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6103 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.062E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -10.506  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3550
   Biowin2 (Non-Linear Model)     :   0.0221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9374  (months      )
   Biowin4 (Primary Survey Model) :   3.2140  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3034
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7983
 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):  6.45E-008 Pa (4.84E-010 mm Hg)
  Log Koa (Koawin est  ): 14.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.5 
       Octanol/air (Koa) model:  111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.8404 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.824 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    :  7.435E+004
      Log Koc:  4.871 

 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 = 2.498 (BCF = 314.7)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.519E+009  hours   (6.329E+007 days)
    Half-Life from Model Lake : 1.657E+010  hours   (6.905E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.0084          1.65         1000       
   Water     9.18            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  3.96            1.3e+004     0          
     Persistence Time: 2.6e+003 hr

    Click to predict properties on the Chemicalize site


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