ChemSpider 2D Image | Ethyl 4-(benzylamino)-2-phenyl-5-pyrimidinecarboxylate | C20H19N3O2

Ethyl 4-(benzylamino)-2-phenyl-5-pyrimidinecarboxylate

  • Molecular FormulaC20H19N3O2
  • Average mass333.384 Da
  • Monoisotopic mass333.147736 Da
  • ChemSpider ID586268

More details:

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

4-(Benzylamino)-2-phényl-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 2-phenyl-4-[(phenylmethyl)amino]-, ethyl ester [ACD/Index Name]
76360-67-3 [RN]
Ethyl 2-phenyl-4-[(phenylmethyl)amino]-5-pyrimidinecarboxylate
Ethyl 4-(benzylamino)-2-phenyl-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl-4-(benzylamino)-2-phenyl-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
4-Benzylamino-2-phenyl-pyrimidine-5-carboxylic acid ethyl ester
ethyl 2-phenyl-4-[benzylamino]pyrimidine-5-carboxylate
ethyl 4-(benzylamino)-2-phenylpyrimidine-5-carboxylate
ethyl 6-(benzylimino)-2-phenyl-1,6-dihydropyrimidine-5-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00317829 [DBID]
TimTec1_000587 [DBID]
ZINC00035377 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 434.9±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±3.0 kJ/mol
    Flash Point: 216.8±28.2 °C
    Index of Refraction: 1.625
    Molar Refractivity: 97.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.86
    ACD/LogD (pH 5.5): 4.52
    ACD/BCF (pH 5.5): 1606.73
    ACD/KOC (pH 5.5): 6848.01
    ACD/LogD (pH 7.4): 4.53
    ACD/BCF (pH 7.4): 1617.67
    ACD/KOC (pH 7.4): 6894.61
    Polar Surface Area: 64 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 275.7±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-009  (Modified Grain method)
    Subcooled liquid VP: 1.24E-007 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):  1.304
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5642 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.853E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -11.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7854
   Biowin2 (Non-Linear Model)     :   0.9828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5117  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4971  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0091
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0558
 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):  1.65E-005 Pa (1.24E-007 mm Hg)
  Log Koa (Koawin est  ): 15.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.181 
       Octanol/air (Koa) model:  1.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.868 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6411 E-12 cm3/molecule-sec
      Half-Life =     0.574 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.885 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9445
      Log Koc:  3.975 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.705 (BCF = 507.1)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.909E+009  hours   (3.712E+008 days)
    Half-Life from Model Lake : 9.718E+010  hours   (4.049E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       8.75e-006       13.8         1000       
   Water     10.2            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  6.38            8.1e+003     0          
     Persistence Time: 1.97e+003 hr

    Click to predict properties on the Chemicalize site


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