ChemSpider 2D Image | Ethyl 1-{6-[(4-fluorophenyl)amino]-5-nitro-4-pyrimidinyl}-4-piperidinecarboxylate | C18H20FN5O4

Ethyl 1-{6-[(4-fluorophenyl)amino]-5-nitro-4-pyrimidinyl}-4-piperidinecarboxylate

  • Molecular FormulaC18H20FN5O4
  • Average mass389.381 Da
  • Monoisotopic mass389.149933 Da
  • ChemSpider ID12048683

More details:






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

1-{6-[(4-Fluorophényl)amino]-5-nitro-4-pyrimidinyl}-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[6-[(4-fluorophenyl)amino]-5-nitro-4-pyrimidinyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-{6-[(4-fluorophenyl)amino]-5-nitro-4-pyrimidinyl}-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl 1-{6-[(4-fluorophenyl)amino]-5-nitropyrimidin-4-yl}piperidine-4-carboxylate
Ethyl-1-{6-[(4-fluorphenyl)amino]-5-nitro-4-pyrimidinyl}-4-piperidincarboxylat [German] [ACD/IUPAC Name]
1-[6-(4-Fluoro-phenylamino)-5-nitro-pyrimidin-4-yl]-piperidine-4-carboxylic acid ethyl ester

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 541.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 281.3±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 98.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1256.50
ACD/KOC (pH 5.5): 5715.76
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1286.05
ACD/KOC (pH 7.4): 5850.17
Polar Surface Area: 113 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 62.7±3.0 dyne/cm
Molar Volume: 284.4±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-010  (Modified Grain method)
    Subcooled liquid VP: 3.9E-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):  32.98
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  250.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.618E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -11.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8177
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5126  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0236  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3330
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5301
 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):  5.2E-006 Pa (3.9E-008 mm Hg)
  Log Koa (Koawin est  ): 13.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.577 
       Octanol/air (Koa) model:  22.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.2871 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.682 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7336
      Log Koc:  3.865 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.133 (BCF = 13.59)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.777E+010  hours   (7.406E+008 days)
    Half-Life from Model Lake : 1.939E+011  hours   (8.079E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       6.77e-006       3.36         1000       
   Water     14.4            4.32e+003    1000       
   Soil      85.5            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 4.25e+003 hr




                    

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