ChemSpider 2D Image | Ethyl 1-{2-[(2-cyano-4,5-dimethoxyphenyl)amino]-2-oxoethyl}-4-piperidinecarboxylate | C19H25N3O5

Ethyl 1-{2-[(2-cyano-4,5-dimethoxyphenyl)amino]-2-oxoethyl}-4-piperidinecarboxylate

  • Molecular FormulaC19H25N3O5
  • Average mass375.419 Da
  • Monoisotopic mass375.179413 Da
  • ChemSpider ID4098793

More details:

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

1-{2-[(2-Cyano-4,5-diméthoxyphényl)amino]-2-oxoéthyl}-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[2-[(2-cyano-4,5-dimethoxyphenyl)amino]-2-oxoethyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-{2-[(2-cyano-4,5-dimethoxyphenyl)amino]-2-oxoethyl}-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-1-{2-[(2-cyan-4,5-dimethoxyphenyl)amino]-2-oxoethyl}-4-piperidincarboxylat [German] [ACD/IUPAC Name]
1-[(2-Cyano-4,5-dimethoxy-phenylcarbamoyl)-methyl]-piperidine-4-carboxylic acid ethyl ester
ethyl 1-{[N-(2-cyano-4,5-dimethoxyphenyl)carbamoyl]methyl}piperidine-4-carboxylate
ethyl 1-{2-[(2-cyano-4,5-dimethoxyphenyl)amino]-2-oxoethyl}piperidine-4-carboxylate

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

A3488/0147893 [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: 559.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 292.1±30.1 °C
Index of Refraction: 1.558
Molar Refractivity: 97.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 3.44
ACD/KOC (pH 5.5): 56.37
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.60
ACD/KOC (pH 7.4): 222.94
Polar Surface Area: 101 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 54.2±5.0 dyne/cm
Molar Volume: 303.2±5.0 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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-011  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  220.9
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  556.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.182E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -15.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3187
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0021  (months      )
   Biowin4 (Primary Survey Model) :   3.5415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6507
   Biowin6 (MITI Non-Linear Model):   0.2756
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0970
 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):  4E-007 Pa (3E-009 mm Hg)
  Log Koa (Koawin est  ): 16.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5 
       Octanol/air (Koa) model:  1.41E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.8546 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.053 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  184.3
      Log Koc:  2.266 

 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 = 0.227 (BCF = 1.687)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.686E+014  hours   (7.023E+012 days)
    Half-Life from Model Lake : 1.839E+015  hours   (7.662E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       3.07e-008       2.11         1000       
   Water     40.4            1.44e+003    1000       
   Soil      59.5            2.88e+003    1000       
   Sediment  0.0911          1.3e+004     0          
     Persistence Time: 1.35e+003 hr

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