ChemSpider 2D Image | 3-(4-Quinazolinylamino)phenyl 3,4-dimethoxybenzoate | C23H19N3O4

3-(4-Quinazolinylamino)phenyl 3,4-dimethoxybenzoate

  • Molecular FormulaC23H19N3O4
  • Average mass401.415 Da
  • Monoisotopic mass401.137543 Da
  • ChemSpider ID1003874

More details:

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

3-(4-Chinazolinylamino)phenyl-3,4-dimethoxybenzoat [German] [ACD/IUPAC Name]
3-(4-Quinazolinylamino)phenyl 3,4-dimethoxybenzoate [ACD/IUPAC Name]
3-(quinazolin-4-ylamino)phenyl 3,4-dimethoxybenzoate
3,4-Diméthoxybenzoate de 3-(4-quinazolinylamino)phényle [French] [ACD/IUPAC Name]
benzoic acid, 3,4-dimethoxy-, 3-(4-quinazolinylamino)phenyl ester [ACD/Index Name]
450380-13-9 [RN]

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

MLS000585257 [DBID]
SMR000204020 [DBID]
ZINC00949624 [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: 594.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 313.1±30.1 °C
Index of Refraction: 1.669
Molar Refractivity: 114.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 851.26
ACD/KOC (pH 5.5): 3460.64
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1880.95
ACD/KOC (pH 7.4): 7646.64
Polar Surface Area: 83 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 307.5±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-011  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  0.9081
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8121 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.271E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -13.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7607
   Biowin2 (Non-Linear Model)     :   0.9816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2011  (months      )
   Biowin4 (Primary Survey Model) :   3.5434  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1938
   Biowin6 (MITI Non-Linear Model):   0.0237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2182
 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):  2.88E-007 Pa (2.16E-009 mm Hg)
  Log Koa (Koawin est  ): 17.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.4 
       Octanol/air (Koa) model:  1.71E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 320.0876 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.059 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.226E+004
      Log Koc:  4.088 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.416E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.811  days   
  Kb Half-Life at pH 7:     148.109  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.473 (BCF = 297.1)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.534E+012  hours   (1.056E+011 days)
    Half-Life from Model Lake : 2.764E+013  hours   (1.152E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       1.36e-006       0.802        1000       
   Water     8.33            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.34            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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