ChemSpider 2D Image | N-[(2S)-1,1-Diphenyl-2-propanyl]-6,7-difluoro-4-quinazolinamine | C23H19F2N3

N-[(2S)-1,1-Diphenyl-2-propanyl]-6,7-difluoro-4-quinazolinamine

  • Molecular FormulaC23H19F2N3
  • Average mass375.414 Da
  • Monoisotopic mass375.154694 Da
  • ChemSpider ID4593614

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(6,7-DIFLUORO-QUINAZOLIN-4-YL)-(1-METHYL-2,2-DIPHENYL-ETHYL)-AMINE
4-Quinazolinamine, 6,7-difluoro-N-[(1S)-1-methyl-2,2-diphenylethyl]- [ACD/Index Name]
N-[(2S)-1,1-Diphenyl-2-propanyl]-6,7-difluor-4-chinazolinamin [German] [ACD/IUPAC Name]
N-[(2S)-1,1-Diphenyl-2-propanyl]-6,7-difluoro-4-quinazolinamine [ACD/IUPAC Name]
N-[(2S)-1,1-Diphényl-2-propanyl]-6,7-difluoro-4-quinazolinamine [French] [ACD/IUPAC Name]
CHEMBL42632
N-[(2S)-1,1-diphenylpropan-2-yl]-6,7-difluoroquinazolin-4-amine
UNN

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

Density: 1.3±0.1 g/cm3
Boiling Point: 554.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 289.4±30.1 °C
Index of Refraction: 1.651
Molar Refractivity: 108.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1184.35
ACD/KOC (pH 5.5): 3379.95
ACD/LogD (pH 7.4): 5.31
ACD/BCF (pH 7.4): 6266.41
ACD/KOC (pH 7.4): 17883.28
Polar Surface Area: 38 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 295.8±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) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-009  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  0.04037
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.61046 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.178E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -9.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9741
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3899  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1659  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4809
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5727
 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):  1.68E-005 Pa (1.26E-007 mm Hg)
  Log Koa (Koawin est  ): 15.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.179 
       Octanol/air (Koa) model:  1.35E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.866 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.0596 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.286 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.9 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.054E+006
      Log Koc:  6.782 

 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 = 3.837 (BCF = 6863)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.279E+008  hours   (1.366E+007 days)
    Half-Life from Model Lake : 3.577E+009  hours   (1.49E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.62  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.86  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       3.86e-005       6.57         1000       
   Water     1.33            4.32e+003    1000       
   Soil      62.5            8.64e+003    1000       
   Sediment  36.2            3.89e+004    0          
     Persistence Time: 1.26e+004 hr

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