ChemSpider 2D Image | 2-(2-Chlorophenyl)-N-(4-methoxyphenyl)-4-quinazolinamine | C21H16ClN3O

2-(2-Chlorophenyl)-N-(4-methoxyphenyl)-4-quinazolinamine

  • Molecular FormulaC21H16ClN3O
  • Average mass361.824 Da
  • Monoisotopic mass361.098175 Da
  • ChemSpider ID1273458

More details:

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

2-(2-Chlorophenyl)-N-(4-methoxyphenyl)-4-quinazolinamine [ACD/IUPAC Name]
2-(2-Chlorophényl)-N-(4-méthoxyphényl)-4-quinazolinamine [French] [ACD/IUPAC Name]
2-(2-chlorophenyl)-N-(4-methoxyphenyl)quinazolin-4-amine
2-(2-Chlorphenyl)-N-(4-methoxyphenyl)-4-chinazolinamin [German] [ACD/IUPAC Name]
4-Quinazolinamine, 2-(2-chlorophenyl)-N-(4-methoxyphenyl)- [ACD/Index Name]
[2-(2-chlorophenyl)quinazolin-4-yl](4-methoxyphenyl)amine
347366-41-0 [RN]

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

ZINC01770449 [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: 460.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 232.3±28.7 °C
    Index of Refraction: 1.689
    Molar Refractivity: 105.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 5.11
    ACD/BCF (pH 5.5): 4246.26
    ACD/KOC (pH 5.5): 12748.63
    ACD/LogD (pH 7.4): 5.23
    ACD/BCF (pH 7.4): 5528.94
    ACD/KOC (pH 7.4): 16599.63
    Polar Surface Area: 47 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 56.0±3.0 dyne/cm
    Molar Volume: 277.3±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.75E-011  (Modified Grain method)
    Subcooled liquid VP: 1.16E-008 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):  0.2783
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29579 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.668E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -11.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2910
   Biowin2 (Non-Linear Model)     :   0.0218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9999  (months      )
   Biowin4 (Primary Survey Model) :   3.1291  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2216
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8907
 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):  1.55E-006 Pa (1.16E-008 mm Hg)
  Log Koa (Koawin est  ): 16.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94 
       Octanol/air (Koa) model:  3.29E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.5115 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.031E+005
      Log Koc:  5.013 

 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 = 3.155 (BCF = 1430)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.956E+009  hours   (2.481E+008 days)
    Half-Life from Model Lake : 6.497E+010  hours   (2.707E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       8.05e-005       1.73         1000       
   Water     6.12            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  19.1            1.3e+004     0          
     Persistence Time: 3.51e+003 hr

    Click to predict properties on the Chemicalize site


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