ChemSpider 2D Image | N-[7-(3-Chlorophenyl)-5-oxo-5,6,7,8-tetrahydro-2-quinazolinyl]-2,2-dimethylpropanamide | C19H20ClN3O2

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

  • Molecular FormulaC19H20ClN3O2
  • Average mass357.834 Da
  • Monoisotopic mass357.124420 Da
  • ChemSpider ID2935115

More details:






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

N-[7-(3-Chlorophenyl)-5-oxo-5,6,7,8-tetrahydro-2-quinazolinyl]-2,2-dimethylpropanamide [ACD/IUPAC Name]
N-[7-(3-Chlorophényl)-5-oxo-5,6,7,8-tétrahydro-2-quinazolinyl]-2,2-diméthylpropanamide [French] [ACD/IUPAC Name]
N-[7-(3-Chlorphenyl)-5-oxo-5,6,7,8-tetrahydro-2-chinazolinyl]-2,2-dimethylpropanamid [German] [ACD/IUPAC Name]
Propanamide, N-[7-(3-chlorophenyl)-5,6,7,8-tetrahydro-5-oxo-2-quinazolinyl]-2,2-dimethyl- [ACD/Index Name]
862484-88-6 [RN]
c19h20cln3o2
N-[7-(3-chlorophenyl)-5-oxo(6,7,8-trihydroquinazolin-2-yl)]-2,2-dimethylpropanamide
N-[7-(3-chlorophenyl)-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl]-2,2-dimethylpropanamide
N-[7-(3-Chloro-phenyl)-5-oxo-5,6,7,8-tetrahydro-quinazolin-2-yl]-2,2-dimethyl-propionamide
N-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-2,2-dimethylpropanamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.614
Molar Refractivity: 96.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 462.30
ACD/KOC (pH 5.5): 2812.93
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 462.29
ACD/KOC (pH 7.4): 2812.85
Polar Surface Area: 72 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 278.0±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-011  (Modified Grain method)
    Subcooled liquid VP: 6.34E-009 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):  1.805
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  145.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.213E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -10.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5372
   Biowin2 (Non-Linear Model)     :   0.0817
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7633  (months      )
   Biowin4 (Primary Survey Model) :   3.0588  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0377
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8992
 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):  8.45E-007 Pa (6.34E-009 mm Hg)
  Log Koa (Koawin est  ): 14.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55 
       Octanol/air (Koa) model:  37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2238 E-12 cm3/molecule-sec
      Half-Life =     0.659 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.911 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1156
      Log Koc:  3.063 

 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 = 1.605 (BCF = 40.28)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.68E+008  hours   (2.367E+007 days)
    Half-Life from Model Lake : 6.196E+009  hours   (2.582E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.00186         15.8         1000       
   Water     8.41            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  3.06            1.3e+004     0          
     Persistence Time: 2.93e+003 hr




                    

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