ChemSpider 2D Image | Ethyl 4-[N-cyclohexyl-N-(phenylsulfonyl)glycyl]-1-piperazinecarboxylate | C21H31N3O5S

Ethyl 4-[N-cyclohexyl-N-(phenylsulfonyl)glycyl]-1-piperazinecarboxylate

  • Molecular FormulaC21H31N3O5S
  • Average mass437.553 Da
  • Monoisotopic mass437.198456 Da
  • ChemSpider ID3017541

More details:

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

1-Piperazinecarboxylic acid, 4-[2-[cyclohexyl(phenylsulfonyl)amino]acetyl]-, ethyl ester [ACD/Index Name]
4-[N-Cyclohexyl-N-(phénylsulfonyl)glycyl]-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[N-cyclohexyl-N-(phenylsulfonyl)glycyl]-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-4-[N-cyclohexyl-N-(phenylsulfonyl)glycyl]-1-piperazincarboxylat [German] [ACD/IUPAC Name]
4-[2-(Benzenesulfonyl-cyclohexyl-amino)-acetyl]-piperazine-1-carboxylic acid ethyl ester
ethyl 4-[N-cyclohexyl-N-(phenylsulfonyl)glycyl]piperazine-1-carboxylate
ethyl 4-{2-[cyclohexyl(phenylsulfonyl)amino]acetyl}piperazinecarboxylate

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

TimTec1_003818 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 612.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 324.2±34.3 °C
Index of Refraction: 1.596
Molar Refractivity: 114.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 185.53
ACD/KOC (pH 5.5): 1463.34
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 185.54
ACD/KOC (pH 7.4): 1463.34
Polar Surface Area: 96 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 336.7±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-012  (Modified Grain method)
    Subcooled liquid VP: 7.1E-010 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):  15.86
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  137.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.165E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -11.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9570
   Biowin2 (Non-Linear Model)     :   0.9085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1533  (months      )
   Biowin4 (Primary Survey Model) :   3.6204  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1761
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0590
 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):  9.47E-008 Pa (7.1E-010 mm Hg)
  Log Koa (Koawin est  ): 13.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.7 
       Octanol/air (Koa) model:  8.77 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.2956 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.421 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.309E+004
      Log Koc:  4.117 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
  Kb Half-Life at pH 8: 8.519E+012  years  
  Kb Half-Life at pH 7: 8.519E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.150 (BCF = 14.11)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.12E+009  hours   (2.967E+008 days)
    Half-Life from Model Lake : 7.768E+010  hours   (3.237E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.00203         2.84         1000       
   Water     16.1            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  0.115           1.3e+004     0          
     Persistence Time: 2.25e+003 hr

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