ChemSpider 2D Image | benzamide, 3-nitro-N-(5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo-2-quinazolinyl)- | C17H16N4O4

benzamide, 3-nitro-N-(5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo-2-quinazolinyl)-

  • Molecular FormulaC17H16N4O4
  • Average mass340.333 Da
  • Monoisotopic mass340.117157 Da
  • ChemSpider ID821668

More details:

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

benzamide, 3-nitro-N-(5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo-2-quinazolinyl)-
714942-08-2 [RN]
N-(7,7-dimethyl-5-oxo(6,7,8-trihydroquinazolin-2-yl))(3-nitrophenyl)carboxamide
N-(7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)-3-nitrobenzamide
N-(7,7-Dimethyl-5-oxo-5,6,7,8-tetrahydro-quinazolin-2-yl)-3-nitro-benzamide
N-(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)-3-nitrobenzamide

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

ZINC00542875 [DBID]

    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: 1.643
    Molar Refractivity: 89.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): 2.36
    ACD/BCF (pH 5.5): 36.55
    ACD/KOC (pH 5.5): 457.42
    ACD/LogD (pH 7.4): 2.35
    ACD/BCF (pH 7.4): 36.16
    ACD/KOC (pH 7.4): 452.58
    Polar Surface Area: 118 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 66.0±3.0 dyne/cm
    Molar Volume: 248.3±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-011  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  13.39
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  543.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.913E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -12.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3682
   Biowin2 (Non-Linear Model)     :   0.0377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9138  (months      )
   Biowin4 (Primary Survey Model) :   3.2096  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1700
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5501
 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):  2.72E-007 Pa (2.04E-009 mm Hg)
  Log Koa (Koawin est  ): 14.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11 
       Octanol/air (Koa) model:  168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6289 E-12 cm3/molecule-sec
      Half-Life =     4.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.823 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  112
      Log Koc:  2.049 

 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 = 0.564 (BCF = 3.665)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.626E+010  hours   (2.344E+009 days)
    Half-Life from Model Lake : 6.137E+011  hours   (2.557E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       6.93e-005       97.7         1000       
   Water     12.4            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.169           1.3e+004     0          
     Persistence Time: 2.54e+003 hr

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