ChemSpider 2D Image | 2-(4-benzhydryl-1-piperazinyl)-7-(2-hydroxyphenyl)-7,8-dihydro-5(6H)-quinazolinone | C31H30N4O2

2-(4-benzhydryl-1-piperazinyl)-7-(2-hydroxyphenyl)-7,8-dihydro-5(6H)-quinazolinone

  • Molecular FormulaC31H30N4O2
  • Average mass490.595 Da
  • Monoisotopic mass490.236877 Da
  • ChemSpider ID11735567

More details:

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

2-(4-benzhydryl-1-piperazinyl)-7-(2-hydroxyphenyl)-7,8-dihydro-5(6H)-quinazolinone
2-[4-(Diphenylmethyl)-1-piperazinyl]-7-(2-hydroxyphenyl)-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
5(6H)-Quinazolinone, 2-[4-(diphenylmethyl)-1-piperazinyl]-7,8-dihydro-7-(2-hydroxyphenyl)- [ACD/Index Name]
2-(4-Benzhydryl-piperazin-1-yl)-7-(2-hydroxy-phenyl)-7,8-dihydro-6H-quinazolin-5-one
2-[4-(diphenylmethyl)piperazin-1-yl]-7-(2-hydroxyphenyl)-7,8-dihydroquinazolin-5(6H)-one
2-[4-(diphenylmethyl)piperazinyl]-7-(2-hydroxyphenyl)-6,7,8-trihydroquinazolin-5-one

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 638.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.7±3.0 kJ/mol
Flash Point: 339.7±34.3 °C
Index of Refraction: 1.660
Molar Refractivity: 143.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 1867.78
ACD/KOC (pH 5.5): 6835.81
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2736.09
ACD/KOC (pH 7.4): 10013.72
Polar Surface Area: 70 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 387.3±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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-016  (Modified Grain method)
    Subcooled liquid VP: 1.72E-013 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):  0.4653
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0081152 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.205E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -15.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5916
   Biowin2 (Non-Linear Model)     :   0.0393
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5336  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4541  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5884
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3900
 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):  2.29E-011 Pa (1.72E-013 mm Hg)
  Log Koa (Koawin est  ): 21.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E+005 
       Octanol/air (Koa) model:  8.91E+008 
   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 = 187.7852 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.684 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.718E+006
      Log Koc:  6.674 

 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 = 2.820 (BCF = 660.3)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.21E+014  hours   (1.754E+013 days)
    Half-Life from Model Lake : 4.593E+015  hours   (1.914E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       3.78e-005       1.37         1000       
   Water     1.69            4.32e+003    1000       
   Soil      67.1            8.64e+003    1000       
   Sediment  31.2            3.89e+004    0          
     Persistence Time: 1.17e+004 hr

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