ChemSpider 2D Image | 2-{4-[(2-Chlorobenzyl)oxy]phenyl}-3-phenyl-2,3-dihydro-4(1H)-quinazolinone | C27H21ClN2O2

2-{4-[(2-Chlorobenzyl)oxy]phenyl}-3-phenyl-2,3-dihydro-4(1H)-quinazolinone

  • Molecular FormulaC27H21ClN2O2
  • Average mass440.921 Da
  • Monoisotopic mass440.129150 Da
  • ChemSpider ID3062263

More details:

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

2-{4-[(2-Chlorbenzyl)oxy]phenyl}-3-phenyl-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-{4-[(2-Chlorobenzyl)oxy]phenyl}-3-phenyl-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
2-{4-[(2-Chlorobenzyl)oxy]phényl}-3-phényl-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
2-{4-[(2-chlorobenzyl)oxy]phenyl}-3-phenyl-2,3-dihydroquinazolin-4(1H)-one
4(1H)-Quinazolinone, 2-[4-[(2-chlorophenyl)methoxy]phenyl]-2,3-dihydro-3-phenyl- [ACD/Index Name]
(2S)-2-[4-[(2-chlorophenyl)methoxy]phenyl]-3-phenyl-1,2-dihydroquinazolin-4-one
2-[4-(2-Chloro-benzyloxy)-phenyl]-3-phenyl-2,3-dihydro-1H-quinazolin-4-one
2-[4-[(2-chlorophenyl)methoxy]phenyl]-3-phenyl-1,2-dihydroquinazolin-4-one
376371-81-2 [RN]
AC1MYRQ2
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 644.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.1±3.0 kJ/mol
    Flash Point: 343.8±31.5 °C
    Index of Refraction: 1.650
    Molar Refractivity: 125.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.70
    ACD/LogD (pH 5.5): 5.67
    ACD/BCF (pH 5.5): 11919.24
    ACD/KOC (pH 5.5): 28798.20
    ACD/LogD (pH 7.4): 5.67
    ACD/BCF (pH 7.4): 11919.44
    ACD/KOC (pH 7.4): 28798.68
    Polar Surface Area: 42 Å2
    Polarizability: 49.9±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 344.9±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-013  (Modified Grain method)
    Subcooled liquid VP: 4.19E-011 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):  0.02691
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00049611 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.199E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -10.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5916
   Biowin2 (Non-Linear Model)     :   0.3926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7929  (months      )
   Biowin4 (Primary Survey Model) :   3.2253  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3550
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6122
 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):  5.59E-009 Pa (4.19E-011 mm Hg)
  Log Koa (Koawin est  ): 16.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  537 
       Octanol/air (Koa) model:  4.3E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.5212 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.810 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.272E+006
      Log Koc:  6.105 

 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 = 3.628 (BCF = 4249)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.109E+009  hours   (8.787E+007 days)
    Half-Life from Model Lake :   2.3E+010  hours   (9.585E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       0.0168          1.62         1000       
   Water     4.37            1.44e+003    1000       
   Soil      48.8            2.88e+003    1000       
   Sediment  46.8            1.3e+004     0          
     Persistence Time: 3.45e+003 hr

    Click to predict properties on the Chemicalize site


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