ChemSpider 2D Image | N-(3-Fluorophenyl)-2-(3-nitrophenyl)-4-quinazolinamine | C20H13FN4O2

N-(3-Fluorophenyl)-2-(3-nitrophenyl)-4-quinazolinamine

  • Molecular FormulaC20H13FN4O2
  • Average mass360.341 Da
  • Monoisotopic mass360.102264 Da
  • ChemSpider ID3003942

More details:

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

4-Quinazolinamine, N-(3-fluorophenyl)-2-(3-nitrophenyl)- [ACD/Index Name]
N-(3-Fluorophenyl)-2-(3-nitrophenyl)-4-quinazolinamine [ACD/IUPAC Name]
N-(3-Fluorophényl)-2-(3-nitrophényl)-4-quinazolinamine [French] [ACD/IUPAC Name]
N-(3-fluorophenyl)-2-(3-nitrophenyl)quinazolin-4-amine
N-(3-Fluorphenyl)-2-(3-nitrophenyl)-4-chinazolinamin [German] [ACD/IUPAC Name]
(3-Fluoro-phenyl)-[2-(3-nitro-phenyl)-quinazolin-4-yl]-amine
370843-20-2 [RN]

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

ZINC04311803 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 453.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 228.3±28.7 °C
Index of Refraction: 1.712
Molar Refractivity: 100.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 2955.80
ACD/KOC (pH 5.5): 10118.21
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3490.26
ACD/KOC (pH 7.4): 11947.78
Polar Surface Area: 84 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 257.4±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-011  (Modified Grain method)
    Subcooled liquid VP: 6.23E-009 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):  0.07826
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0756 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.757E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -12.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7728
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6914  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1245  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5892
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8010
 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):  8.31E-007 Pa (6.23E-009 mm Hg)
  Log Koa (Koawin est  ): 17.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61 
       Octanol/air (Koa) model:  4.97E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.7955 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.636E+005
      Log Koc:  5.214 

 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 = 3.309 (BCF = 2035)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.67E+010  hours   (2.363E+009 days)
    Half-Life from Model Lake : 6.186E+011  hours   (2.577E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  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       5.62e-006       1.26         1000       
   Water     2.53            4.32e+003    1000       
   Soil      78.1            8.64e+003    1000       
   Sediment  19.3            3.89e+004    0          
     Persistence Time: 1.01e+004 hr

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