ChemSpider 2D Image | MFCD05155114 | C17H10Cl2N4O2

MFCD05155114

  • Molecular FormulaC17H10Cl2N4O2
  • Average mass373.193 Da
  • Monoisotopic mass372.018066 Da
  • ChemSpider ID2976889

More details:

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

3(4H)-Quinazolineacetamide, 6,8-dichloro-N-(3-cyanophenyl)-4-oxo- [ACD/Index Name]
618443-73-5 [RN]
MFCD05155114
N-(3-Cyanophenyl)-2-(6,8-dichloro-4-oxo-3(4H)-quinazolinyl)acetamide [ACD/IUPAC Name]
N-(3-Cyanophényl)-2-(6,8-dichloro-4-oxo-3(4H)-quinazolinyl)acétamide [French] [ACD/IUPAC Name]
N-(3-Cyanophenyl)-2-(6,8-dichloro-4-oxoquinazolin-3(4H)-yl)acetamide
N-(3-Cyanphenyl)-2-(6,8-dichlor-4-oxo-3(4H)-chinazolinyl)acetamid [German] [ACD/IUPAC Name]

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

ZINC02544887 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.692
Molar Refractivity: 96.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 94.68
ACD/KOC (pH 5.5): 904.12
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 94.68
ACD/KOC (pH 7.4): 904.12
Polar Surface Area: 86 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 59.3±7.0 dyne/cm
Molar Volume: 250.9±7.0 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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-013  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  39.96
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.105 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.009E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -12.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0744
   Biowin2 (Non-Linear Model)     :   0.9825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8373  (months      )
   Biowin4 (Primary Survey Model) :   3.4537  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0361
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7923
 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):  2.03E-008 Pa (1.52E-010 mm Hg)
  Log Koa (Koawin est  ): 14.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  148 
       Octanol/air (Koa) model:  54 
   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 =  49.7170 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.582 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.140855 E-17 cm3/molecule-sec
      Half-Life =     8.136 Days (at 7E11 mol/cm3)
   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    :  2528
      Log Koc:  3.403 

 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 = 0.909 (BCF = 8.108)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.256E+010  hours   (3.44E+009 days)
    Half-Life from Model Lake : 9.006E+011  hours   (3.753E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.000944        5.03         1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0943          1.3e+004     0          
     Persistence Time: 1.98e+003 hr

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