ChemSpider 2D Image | 2-(Anilinomethyl)-3-(2-chlorophenyl)-4(3H)-quinazolinone | C21H16ClN3O

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

  • Molecular FormulaC21H16ClN3O
  • Average mass361.824 Da
  • Monoisotopic mass361.098175 Da
  • ChemSpider ID2053381

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

2-(Anilinomethyl)-3-(2-chlorophenyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
2-(Anilinométhyl)-3-(2-chlorophényl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
2-(Anilinomethyl)-3-(2-chlorophenyl)quinazolin-4(3H)-one
2-(Anilinomethyl)-3-(2-chlorphenyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 3-(2-chlorophenyl)-2-[(phenylamino)methyl]- [ACD/Index Name]
2-(anilinomethyl)-3-(2-chlorophenyl)quinazolin-4-one
3-(2-chlorophenyl)-2-[(phenylamino)methyl]-3-hydroquinazolin-4-one
3-(2-chlorophenyl)-2-[(phenylamino)methyl]quinazolin-4(3H)-one
3-(2-CHLOROPHENYL)-2-[(PHENYLAMINO)METHYL]QUINAZOLIN-4-ONE
3-(2-Chloro-phenyl)-2-phenylaminomethyl-3H-quinazolin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4131/0176150 [DBID]
ZINC03030916 [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: 568.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 297.6±32.9 °C
    Index of Refraction: 1.661
    Molar Refractivity: 104.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 4.21
    ACD/BCF (pH 5.5): 927.79
    ACD/KOC (pH 5.5): 4624.48
    ACD/LogD (pH 7.4): 4.21
    ACD/BCF (pH 7.4): 932.54
    ACD/KOC (pH 7.4): 4648.15
    Polar Surface Area: 45 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 50.2±7.0 dyne/cm
    Molar Volume: 283.3±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-011  (Modified Grain method)
    Subcooled liquid VP: 5.49E-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):  0.1839
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.010E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -11.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4974
   Biowin2 (Non-Linear Model)     :   0.1734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0258  (months      )
   Biowin4 (Primary Survey Model) :   3.2623  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2330
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4083
 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):  7.32E-007 Pa (5.49E-009 mm Hg)
  Log Koa (Koawin est  ): 16.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.1 
       Octanol/air (Koa) model:  9.48E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.0862 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.481E+005
      Log Koc:  5.171 

 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 = 3.317 (BCF = 2077)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.061E+010  hours   (4.419E+008 days)
    Half-Life from Model Lake : 1.157E+011  hours   (4.821E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       9.08e-005       4.42         1000       
   Water     5.25            1.44e+003    1000       
   Soil      69.1            2.88e+003    1000       
   Sediment  25.6            1.3e+004     0          
     Persistence Time: 3.8e+003 hr

    Click to predict properties on the Chemicalize site


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