ChemSpider 2D Image | N-(3-Fluorophenyl)-4-quinazolinamine | C14H10FN3

N-(3-Fluorophenyl)-4-quinazolinamine

  • Molecular FormulaC14H10FN3
  • Average mass239.248 Da
  • Monoisotopic mass239.085876 Da
  • ChemSpider ID642318

More details:

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

4-quinazolinamine, N-(3-fluorophenyl)- [ACD/Index Name]
N-(3-Fluorophenyl)-4-quinazolinamine [ACD/IUPAC Name]
N-(3-Fluorophényl)-4-quinazolinamine [French] [ACD/IUPAC Name]
N-(3-Fluorophenyl)quinazolin-4-amine
N-(3-Fluorphenyl)-4-chinazolinamin [German] [ACD/IUPAC Name]
(3-Fluoro-phenyl)-quinazolin-4-yl-amine
PD153035 Analog 2

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

ZINC00151212 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 373.7±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 179.8±23.7 °C
Index of Refraction: 1.700
Molar Refractivity: 69.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 162.72
ACD/KOC (pH 5.5): 1057.71
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 360.74
ACD/KOC (pH 7.4): 2344.80
Polar Surface Area: 38 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 180.2±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-006  (Modified Grain method)
    Subcooled liquid VP: 4.07E-005 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):  21.78
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  470.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.177E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -8.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4101
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1286  (months      )
   Biowin4 (Primary Survey Model) :   3.4076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0660
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3006
 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):  0.00543 Pa (4.07E-005 mm Hg)
  Log Koa (Koawin est  ): 12.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000553 
       Octanol/air (Koa) model:  0.386 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0196 
       Mackay model           :  0.0424 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 333.9023 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.064 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.031 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3755
      Log Koc:  3.575 

 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 = 2.091 (BCF = 123.2)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  6.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.398E+007  hours   (5.823E+005 days)
    Half-Life from Model Lake : 1.525E+008  hours   (6.352E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.000313        0.769        1000       
   Water     9.07            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.06            1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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