ChemSpider 2D Image | 2-Chloro-N-(7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-2-quinazolinyl)benzamide | C17H16ClN3O2

2-Chloro-N-(7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-2-quinazolinyl)benzamide

  • Molecular FormulaC17H16ClN3O2
  • Average mass329.781 Da
  • Monoisotopic mass329.093109 Da
  • ChemSpider ID817717

More details:

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

2-Chlor-N-(7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-2-chinazolinyl)benzamid [German] [ACD/IUPAC Name]
2-Chloro-N-(7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-2-quinazolinyl)benzamide [ACD/IUPAC Name]
2-Chloro-N-(7,7-diméthyl-5-oxo-5,6,7,8-tétrahydro-2-quinazolinyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-chloro-N-(5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo-2-quinazolinyl)- [ACD/Index Name]
2-chloro-N-(7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)benzamide
2-Chloro-N-(7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-quinazolin-2-yl)-benzamide
2-chloro-N-(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)benzamide
774563-58-5 [RN]
N-(7,7-dimethyl-5-oxo(6,7,8-trihydroquinazolin-2-yl))(2-chlorophenyl)carboxamide

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

BAS 11216209 [DBID]
ZINC00534793 [DBID]

    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: 1.628
    Molar Refractivity: 88.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 185.18
    ACD/KOC (pH 5.5): 1461.32
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 184.22
    ACD/KOC (pH 7.4): 1453.71
    Polar Surface Area: 72 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 248.4±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-010  (Modified Grain method)
    Subcooled liquid VP: 1.79E-008 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):  7.477
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  266.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.576E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -9.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4958
   Biowin2 (Non-Linear Model)     :   0.0693
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9001  (months      )
   Biowin4 (Primary Survey Model) :   3.1678  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0551
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7383
 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):  2.39E-006 Pa (1.79E-008 mm Hg)
  Log Koa (Koawin est  ): 13.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26 
       Octanol/air (Koa) model:  6.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6572 E-12 cm3/molecule-sec
      Half-Life =     2.925 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.096 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  160.5
      Log Koc:  2.205 

 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 = 1.201 (BCF = 15.87)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.945E+008  hours   (1.227E+007 days)
    Half-Life from Model Lake : 3.213E+009  hours   (1.339E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.00123         70.2         1000       
   Water     9.1             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.911           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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