ChemSpider 2D Image | Ethyl 4-{[4-(ethoxycarbonyl)phenyl]amino}-2-quinazolinecarboxylate | C20H19N3O4

Ethyl 4-{[4-(ethoxycarbonyl)phenyl]amino}-2-quinazolinecarboxylate

  • Molecular FormulaC20H19N3O4
  • Average mass365.383 Da
  • Monoisotopic mass365.137543 Da
  • ChemSpider ID1007657

More details:

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

2-quinazolinecarboxylic acid, 4-[[4-(ethoxycarbonyl)phenyl]amino]-, ethyl ester [ACD/Index Name]
4-(4-ethoxycarbonylanilino)-2-quinazolinecarboxylic acid ethyl ester
4-{[4-(Éthoxycarbonyl)phényl]amino}-2-quinazolinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-{[4-(ethoxycarbonyl)phenyl]amino}-2-quinazolinecarboxylate [ACD/IUPAC Name]
ethyl 4-{[4-(ethoxycarbonyl)phenyl]amino}quinazoline-2-carboxylate
Ethyl-4-{[4-(ethoxycarbonyl)phenyl]amino}-2-chinazolincarboxylat [German] [ACD/IUPAC Name]
686281-68-5 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
cid_1192535
ethyl 4-((4-(ethoxycarbonyl)phenyl)amino)quinazoline-2-carboxylate

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

MLS000519322 [DBID]
SMR000129741 [DBID]
ZINC00956522 [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: 544.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 283.3±32.9 °C
Index of Refraction: 1.639
Molar Refractivity: 102.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 366.93
ACD/KOC (pH 5.5): 2362.38
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 378.81
ACD/KOC (pH 7.4): 2438.86
Polar Surface Area: 90 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 284.8±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-009  (Modified Grain method)
    Subcooled liquid VP: 9.12E-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):  0.3486
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.000E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -12.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6882
   Biowin2 (Non-Linear Model)     :   0.9832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5372  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6701  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3203
   Biowin6 (MITI Non-Linear Model):   0.0760
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0314
 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):  1.22E-005 Pa (9.12E-008 mm Hg)
  Log Koa (Koawin est  ): 17.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.247 
       Octanol/air (Koa) model:  1.1E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6984 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.264 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1732
      Log Koc:  3.238 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     190.806  days   
  Kb Half-Life at pH 7:       5.224  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.048 (BCF = 1116)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.757E+011  hours   (1.149E+010 days)
    Half-Life from Model Lake : 3.007E+012  hours   (1.253E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       3.5e-007        4.53         1000       
   Water     8.73            900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  15              8.1e+003     0          
     Persistence Time: 2.16e+003 hr

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