ChemSpider 2D Image | Ethyl 4-(cyclohexylamino)-2-phenyl-5-pyrimidinecarboxylate | C19H23N3O2

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

  • Molecular FormulaC19H23N3O2
  • Average mass325.405 Da
  • Monoisotopic mass325.179016 Da
  • ChemSpider ID1216469

More details:

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

4-(Cyclohexylamino)-2-phényl-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
477854-66-3 [RN]
5-Pyrimidinecarboxylic acid, 4-(cyclohexylamino)-2-phenyl-, ethyl ester [ACD/Index Name]
Ethyl 4-(cyclohexylamino)-2-phenyl-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl-4-(cyclohexylamino)-2-phenyl-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
ethyl 4-(cyclohexylamino)-2-phenylpyrimidine-5-carboxylate
MFCD02082562 [MDL number]

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

ZINC00209642 [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: 424.4±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 210.5±26.8 °C
    Index of Refraction: 1.593
    Molar Refractivity: 94.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.38
    ACD/LogD (pH 5.5): 4.83
    ACD/BCF (pH 5.5): 2743.66
    ACD/KOC (pH 5.5): 10033.26
    ACD/LogD (pH 7.4): 4.83
    ACD/BCF (pH 7.4): 2772.55
    ACD/KOC (pH 7.4): 10138.94
    Polar Surface Area: 64 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 277.5±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.56E-009  (Modified Grain method)
    Subcooled liquid VP: 4.12E-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):  0.2672
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.972 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.211E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -9.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6611
   Biowin2 (Non-Linear Model)     :   0.9137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5073  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5037  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1403
   Biowin6 (MITI Non-Linear Model):   0.0315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2385
 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):  5.49E-005 Pa (4.12E-007 mm Hg)
  Log Koa (Koawin est  ): 15.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0546 
       Octanol/air (Koa) model:  424 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.664 
       Mackay model           :  0.814 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.4709 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.252 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.739 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1027
      Log Koc:  3.012 

 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 = 3.369 (BCF = 2337)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.912E+008  hours   (1.63E+007 days)
    Half-Life from Model Lake : 4.267E+009  hours   (1.778E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       5.51e-005       6.5          1000       
   Water     6.66            900          1000       
   Soil      65.8            1.8e+003     1000       
   Sediment  27.5            8.1e+003     0          
     Persistence Time: 2.5e+003 hr

    Click to predict properties on the Chemicalize site


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