ChemSpider 2D Image | 2-Amino-7-(4-chlorophenyl)-7,8-dihydro-5(6H)-quinazolinone | C14H12ClN3O

2-Amino-7-(4-chlorophenyl)-7,8-dihydro-5(6H)-quinazolinone

  • Molecular FormulaC14H12ClN3O
  • Average mass273.718 Da
  • Monoisotopic mass273.066895 Da
  • ChemSpider ID2052798

More details:

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

299934-41-1 [RN]
2-amino-7-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-5-one
2-Amino-7-(4-chlorophenyl)-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
2-Amino-7-(4-chlorophényl)-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
2-amino-7-(4-chlorophenyl)-7,8-dihydro-6H-quinazolin-5-one
2-amino-7-(4-chlorophenyl)-7,8-dihydroquinazolin-5(6H)-one
2-Amino-7-(4-chlorphenyl)-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
5(6H)-Quinazolinone, 2-amino-7-(4-chlorophenyl)-7,8-dihydro- [ACD/Index Name]
(7S)-2-amino-7-(4-chlorophenyl)-7,8-dihydro-6H-quinazolin-5-one
2-amino-7-(4-chlorophenyl)-6,7,8-trihydroquinazolin-5-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01922018 [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: 499.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 256.0±31.5 °C
    Index of Refraction: 1.660
    Molar Refractivity: 72.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): 2.78
    ACD/BCF (pH 5.5): 76.83
    ACD/KOC (pH 5.5): 778.46
    ACD/LogD (pH 7.4): 2.78
    ACD/BCF (pH 7.4): 76.86
    ACD/KOC (pH 7.4): 778.71
    Polar Surface Area: 69 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 67.2±3.0 dyne/cm
    Molar Volume: 197.6±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.31E-008  (Modified Grain method)
    Subcooled liquid VP: 2.04E-006 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):  75.7
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  232.34 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.526E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -7.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3172
   Biowin2 (Non-Linear Model)     :   0.0163
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0805  (months      )
   Biowin4 (Primary Survey Model) :   3.0198  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1406
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0362
 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):  0.000272 Pa (2.04E-006 mm Hg)
  Log Koa (Koawin est  ): 10.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.011 
       Octanol/air (Koa) model:  0.0138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.285 
       Mackay model           :  0.469 
       Octanol/air (Koa) model:  0.524 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1607 E-12 cm3/molecule-sec
      Half-Life =     0.813 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.753 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.377 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  308.2
      Log Koc:  2.489 

 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 = 0.589 (BCF = 3.883)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.769E+006  hours   (1.57E+005 days)
    Half-Life from Model Lake : 4.112E+007  hours   (1.713E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.00207         19.5         1000       
   Water     12.1            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.18            1.3e+004     0          
     Persistence Time: 2.55e+003 hr

    Click to predict properties on the Chemicalize site


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