ChemSpider 2D Image | 4-((Diphenylmethyl)amino)-2-phenylquinazoline | C27H21N3

4-((Diphenylmethyl)amino)-2-phenylquinazoline

  • Molecular FormulaC27H21N3
  • Average mass387.476 Da
  • Monoisotopic mass387.173553 Da
  • ChemSpider ID8105784

More details:

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

4-((Diphenylmethyl)amino)-2-phenylquinazoline
4-Quinazolinamine, N-(diphenylmethyl)-2-phenyl- [ACD/Index Name]
N-(Diphenylmethyl)-2-phenyl-4-chinazolinamin [German] [ACD/IUPAC Name]
N-(Diphenylmethyl)-2-phenyl-4-quinazolinamine [ACD/IUPAC Name]
N-(Diphénylméthyl)-2-phényl-4-quinazolinamine [French] [ACD/IUPAC Name]
N-(diphenylmethyl)-2-phenylquinazolin-4-amine
Benzhydryl-(2-phenyl-quinazolin-4-yl)-amine
CHEMBL305876
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL305876/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 499.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 255.7±28.7 °C
Index of Refraction: 1.700
Molar Refractivity: 123.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 5.47
ACD/BCF (pH 5.5): 7070.08
ACD/KOC (pH 5.5): 16156.38
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 14310.97
ACD/KOC (pH 7.4): 32703.06
Polar Surface Area: 38 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 319.3±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) =  6.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-012  (Modified Grain method)
    Subcooled liquid VP: 7.53E-010 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):  0.009109
       log Kow used: 6.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.937E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.56  (KowWin est)
  Log Kaw used:  -11.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7136
   Biowin2 (Non-Linear Model)     :   0.7304
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2740  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1950  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4519
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5673
 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):  1E-007 Pa (7.53E-010 mm Hg)
  Log Koa (Koawin est  ): 17.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.9 
       Octanol/air (Koa) model:  1.96E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.0204 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.916 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.8E+007
      Log Koc:  7.447 

 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 = 4.353 (BCF = 2.252e+004)
       log Kow used: 6.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.038E+010  hours   (4.326E+008 days)
    Half-Life from Model Lake : 1.133E+011  hours   (4.72E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.51  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.74  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       0.000739        5.83         1000       
   Water     2.12            900          1000       
   Soil      42.7            1.8e+003     1000       
   Sediment  55.2            8.1e+003     0          
     Persistence Time: 3.83e+003 hr

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