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Search term: AHDXUPRGXXIDEI (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 3-(4-Chlorophenyl)-6-methyl-4-methylene-3,4-dihydro-2(1H)-quinazolinone | C16H13ClN2O

3-(4-Chlorophenyl)-6-methyl-4-methylene-3,4-dihydro-2(1H)-quinazolinone

  • Molecular FormulaC16H13ClN2O
  • Average mass284.740 Da
  • Monoisotopic mass284.071655 Da
  • ChemSpider ID765741

More details:






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

2(1H)-Quinazolinone, 3-(4-chlorophenyl)-3,4-dihydro-6-methyl-4-methylene- [ACD/Index Name]
3-(4-Chlorophenyl)-6-methyl-4-methylene-3,4-dihydro-2(1H)-quinazolinone [ACD/IUPAC Name]
3-(4-Chlorophényl)-6-méthyl-4-méthylène-3,4-dihydro-2(1H)-quinazolinone [French] [ACD/IUPAC Name]
3-(4-Chlorophenyl)-6-methyl-4-methylene-3,4-dihydroquinazolin-2(1H)-one
3-(4-Chlorphenyl)-6-methyl-4-methylen-3,4-dihydro-2(1H)-chinazolinon [German] [ACD/IUPAC Name]
3-(4-chlorophenyl)-6-methyl-4-methylene-1,3-dihydroquinazolin-2-one
3-(4-chlorophenyl)-6-methyl-4-methylidene-3,4-dihydroquinazolin-2(1H)-one

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

ZINC00445649 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 502.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 257.7±30.1 °C
Index of Refraction: 1.672
Molar Refractivity: 79.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 969.62
ACD/KOC (pH 5.5): 4779.79
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 969.62
ACD/KOC (pH 7.4): 4779.81
Polar Surface Area: 32 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 213.6±5.0 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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-008  (Modified Grain method)
    Subcooled liquid VP: 8.07E-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):  2.949
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.069118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.173E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -7.567  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4842
   Biowin2 (Non-Linear Model)     :   0.0778
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2885  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2030  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0174
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7530
 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):  0.000108 Pa (8.07E-007 mm Hg)
  Log Koa (Koawin est  ): 11.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0279 
       Octanol/air (Koa) model:  0.198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.502 
       Mackay model           :  0.69 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.7645 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.532 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.596 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7629
      Log Koc:  3.882 

 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 = 2.643 (BCF = 439.7)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  6.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.49E+006  hours   (6.209E+004 days)
    Half-Life from Model Lake : 1.626E+007  hours   (6.774E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.00982         2.48         1000       
   Water     10.9            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  5.68            8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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