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ChemSpider 2D Image | 2-(Chloromethyl)-3-(4-methylphenyl)-4(3H)-quinazolinone | C16H13ClN2O


  • Molecular FormulaC16H13ClN2O
  • Average mass284.740 Da
  • Monoisotopic mass284.071655 Da
  • ChemSpider ID3175808

More details:

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

2-(Chlormethyl)-3-(4-methylphenyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2-(Chloromethyl)-3-(4-methylphenyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
2-(Chlorométhyl)-3-(4-méthylphényl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 2-(chloromethyl)-3-(4-methylphenyl)- [ACD/Index Name]
4(3H)-quinazolinone, 2-(chloromethyl)-3-(4-methylphenyl)
MFCD03197023 [MDL number]

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

ZINC04618842 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 453.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 228.0±31.5 °C
Index of Refraction: 1.635
Molar Refractivity: 80.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.68
ACD/KOC (pH 5.5): 984.71
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.68
ACD/KOC (pH 7.4): 984.73
Polar Surface Area: 33 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 46.1±7.0 dyne/cm
Molar Volume: 225.9±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-008  (Modified Grain method)
    Subcooled liquid VP: 6.31E-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):  1.833
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0256 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.596E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -7.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7654
   Biowin2 (Non-Linear Model)     :   0.5941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2677  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4732  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1494
   Biowin6 (MITI Non-Linear Model):   0.0230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8557
 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):  8.41E-005 Pa (6.31E-007 mm Hg)
  Log Koa (Koawin est  ): 11.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0357 
       Octanol/air (Koa) model:  0.235 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.563 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  0.949 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9124 E-12 cm3/molecule-sec
      Half-Life =     0.632 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.652 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4801
      Log Koc:  3.681 

 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 = 2.829 (BCF = 675)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  9.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.017E+006  hours   (4.24E+004 days)
    Half-Life from Model Lake :  1.11E+007  hours   (4.625E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.0171          15.2         1000       
   Water     9.96            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  8.96            8.1e+003     0          
     Persistence Time: 1.97e+003 hr


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