ChemSpider 2D Image | Ethyl 1-[N-(4-isopropylphenyl)-N-(methylsulfonyl)glycyl]-4-piperidinecarboxylate | C20H30N2O5S

Ethyl 1-[N-(4-isopropylphenyl)-N-(methylsulfonyl)glycyl]-4-piperidinecarboxylate

  • Molecular FormulaC20H30N2O5S
  • Average mass410.528 Da
  • Monoisotopic mass410.187531 Da
  • ChemSpider ID920425

More details:

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

1-[N-(4-Isopropylphényl)-N-(méthylsulfonyl)glycyl]-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[2-[[4-(1-methylethyl)phenyl](methylsulfonyl)amino]acetyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-[N-(4-isopropylphenyl)-N-(methylsulfonyl)glycyl]-4-piperidinecarboxylate [ACD/IUPAC Name]
ethyl 1-{N-(methylsulfonyl)-N-[4-(propan-2-yl)phenyl]glycyl}piperidine-4-carboxylate
Ethyl-1-[N-(4-isopropylphenyl)-N-(methylsulfonyl)glycyl]-4-piperidincarboxylat [German] [ACD/IUPAC Name]
1-{2-[(4-Isopropyl-phenyl)-methanesulfonyl-amino]-acetyl}-piperidine-4-carboxylic acid ethyl ester
446042-77-9 [RN]
ethyl 1-(2-(N-(4-isopropylphenyl)methylsulfonamido)acetyl)piperidine-4-carboxylate
ETHYL 1-(2-{N-[4-(PROPAN-2-YL)PHENYL]METHANESULFONAMIDO}ACETYL)PIPERIDINE-4-CARBOXYLATE
ETHYL 1-{2-[N-(4-ISOPROPYLPHENYL)METHANESULFONAMIDO]ACETYL}PIPERIDINE-4-CARBOXYLATE

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

BAS 05312166 [DBID]
ZINC00793313 [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: 563.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 294.3±32.9 °C
    Index of Refraction: 1.555
    Molar Refractivity: 108.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 65.98
    ACD/KOC (pH 5.5): 698.17
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 65.98
    ACD/KOC (pH 7.4): 698.17
    Polar Surface Area: 92 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 336.4±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.03E-011  (Modified Grain method)
    Subcooled liquid VP: 7.85E-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):  4.94
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  204.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.594E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -10.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9911
   Biowin2 (Non-Linear Model)     :   0.9893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3031  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1761
   Biowin6 (MITI Non-Linear Model):   0.0294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7299
 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):  1.05E-006 Pa (7.85E-009 mm Hg)
  Log Koa (Koawin est  ): 13.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87 
       Octanol/air (Koa) model:  4.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.6097 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.350 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2721
      Log Koc:  3.435 

 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 = 1.759 (BCF = 57.37)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.368E+008  hours   (2.237E+007 days)
    Half-Life from Model Lake : 5.856E+009  hours   (2.44E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.00273         4.7          1000       
   Water     12.3            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.432           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


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