ChemSpider 2D Image | N-[7-(3-Chlorophenyl)-5-oxo-5,6,7,8-tetrahydro-2-quinazolinyl]-3,5-dimethoxybenzamide | C23H20ClN3O4

N-[7-(3-Chlorophenyl)-5-oxo-5,6,7,8-tetrahydro-2-quinazolinyl]-3,5-dimethoxybenzamide

  • Molecular FormulaC23H20ClN3O4
  • Average mass437.876 Da
  • Monoisotopic mass437.114227 Da
  • ChemSpider ID2535304

More details:

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

Benzamide, N-[7-(3-chlorophenyl)-5,6,7,8-tetrahydro-5-oxo-2-quinazolinyl]-3,5-dimethoxy- [ACD/Index Name]
N-[7-(3-Chlorophenyl)-5-oxo-5,6,7,8-tetrahydro-2-quinazolinyl]-3,5-dimethoxybenzamide [ACD/IUPAC Name]
N-[7-(3-Chlorophényl)-5-oxo-5,6,7,8-tétrahydro-2-quinazolinyl]-3,5-diméthoxybenzamide [French] [ACD/IUPAC Name]
N-[7-(3-Chlorphenyl)-5-oxo-5,6,7,8-tetrahydro-2-chinazolinyl]-3,5-dimethoxybenzamid [German] [ACD/IUPAC Name]
(3,5-dimethoxyphenyl)-N-[7-(3-chlorophenyl)-5-oxo(6,7,8-trihydroquinazolin-2-yl)]carboxamide
844830-38-2 [RN]
N-[7-(3-chlorophenyl)-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl]-3,5-dimethoxybenzamide
N-[7-(3-Chloro-phenyl)-5-oxo-5,6,7,8-tetrahydro-quinazolin-2-yl]-3,5-dimethoxy-benzamide
N-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-3,5-dimethoxybenzamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.644
    Molar Refractivity: 116.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 528.92
    ACD/KOC (pH 5.5): 3097.46
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 527.78
    ACD/KOC (pH 7.4): 3090.73
    Polar Surface Area: 90 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 61.0±3.0 dyne/cm
    Molar Volume: 322.2±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-014  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  0.263
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3207 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.78E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.004E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -13.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9468
   Biowin2 (Non-Linear Model)     :   0.9349
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6823  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2510  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0713
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4157
 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):  2.65E-009 Pa (1.99E-011 mm Hg)
  Log Koa (Koawin est  ): 18.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+003 
       Octanol/air (Koa) model:  3.14E+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 = 116.2549 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.104 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    :  1266
      Log Koc:  3.102 

 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 = 1.913 (BCF = 81.83)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.78E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.12E+012  hours   (8.832E+010 days)
    Half-Life from Model Lake : 2.312E+013  hours   (9.635E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       7.68e-005       2.21         1000       
   Water     3.6             4.32e+003    1000       
   Soil      91.2            8.64e+003    1000       
   Sediment  5.23            3.89e+004    0          
     Persistence Time: 8.53e+003 hr

    Click to predict properties on the Chemicalize site


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