ChemSpider 2D Image | 3-Amino-2-(2-chlorophenyl)-4(3H)-quinazolinone | C14H10ClN3O

3-Amino-2-(2-chlorophenyl)-4(3H)-quinazolinone

  • Molecular FormulaC14H10ClN3O
  • Average mass271.702 Da
  • Monoisotopic mass271.051239 Da
  • ChemSpider ID322649

More details:

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

3-Amino-2-(2-chlorophenyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
3-Amino-2-(2-chlorophényl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-AMINO-2-(2-CHLOROPHENYL)QUINAZOLIN-4(3H)-ONE
3-Amino-2-(2-chlorphenyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 3-amino-2-(2-chlorophenyl)- [ACD/Index Name]
92161-79-0 [RN]
3-amino-2-(2-chlorophenyl)-3-hydroquinazolin-4-one
3-amino-2-(2-chlorophenyl)quinazolin-4-one
AC1L7MT9
AC1Q3SSB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS133166 [DBID]
AIDS-133166 [DBID]
NCI60_009140 [DBID]
NSC628403 [DBID]
ZINC00031618 [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: 464.8±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 234.9±29.3 °C
    Index of Refraction: 1.698
    Molar Refractivity: 73.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.31
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 41.88
    ACD/KOC (pH 5.5): 504.21
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 41.88
    ACD/KOC (pH 7.4): 504.21
    Polar Surface Area: 59 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 57.1±7.0 dyne/cm
    Molar Volume: 191.3±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-008  (Modified Grain method)
    Subcooled liquid VP: 8.3E-007 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):  287.4
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5097.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.13E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.202E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -11.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4358
   Biowin2 (Non-Linear Model)     :   0.0539
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3921  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2904  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3973
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3296
 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):  0.000111 Pa (8.3E-007 mm Hg)
  Log Koa (Koawin est  ): 13.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0271 
       Octanol/air (Koa) model:  8.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.495 
       Mackay model           :  0.684 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7644 E-12 cm3/molecule-sec
      Half-Life =     0.602 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.225 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.59 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.518E+004
      Log Koc:  4.181 

 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 = 0.917 (BCF = 8.263)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  9.13E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.057E+010  hours   (4.404E+008 days)
    Half-Life from Model Lake : 1.153E+011  hours   (4.805E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       1.97e-006       14.5         1000       
   Water     21.3            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.093           8.1e+003     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


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