ChemSpider 2D Image | Ethyl 4-{[3-(cyclooctylcarbamoyl)-1-piperidinyl]sulfonyl}-1-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxylate | C25H41N3O5S

Ethyl 4-{[3-(cyclooctylcarbamoyl)-1-piperidinyl]sulfonyl}-1-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxylate

  • Molecular FormulaC25H41N3O5S
  • Average mass495.675 Da
  • Monoisotopic mass495.276703 Da
  • ChemSpider ID20440381

More details:

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

1H-Pyrrole-3-carboxylic acid, 4-[[3-[(cyclooctylamino)carbonyl]-1-piperidinyl]sulfonyl]-1-ethyl-2,5-dimethyl-, ethyl ester [ACD/Index Name]
4-{[3-(Cyclooctylcarbamoyl)-1-pipéridinyl]sulfonyl}-1-éthyl-2,5-diméthyl-1H-pyrrole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-{[3-(cyclooctylcarbamoyl)-1-piperidinyl]sulfonyl}-1-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
Ethyl-4-{[3-(cyclooctylcarbamoyl)-1-piperidinyl]sulfonyl}-1-ethyl-2,5-dimethyl-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]
ethyl 4-({3-[(cyclooctylamino)carbonyl]piperidin-1-yl}sulfonyl)-1-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxylate

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.593
Molar Refractivity: 133.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3406.58
ACD/KOC (pH 5.5): 11749.72
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3406.58
ACD/KOC (pH 7.4): 11749.73
Polar Surface Area: 106 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 46.1±7.0 dyne/cm
Molar Volume: 393.2±7.0 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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-015  (Modified Grain method)
    Subcooled liquid VP: 3.27E-012 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):  0.01856
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1058 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.585E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -13.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0052
   Biowin2 (Non-Linear Model)     :   0.9801
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0401  (months      )
   Biowin4 (Primary Survey Model) :   3.4299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1323
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6519
 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):  4.36E-010 Pa (3.27E-012 mm Hg)
  Log Koa (Koawin est  ): 18.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88E+003 
       Octanol/air (Koa) model:  1.36E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.9271 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.431E+005
      Log Koc:  5.156 

 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 = 3.460 (BCF = 2886)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.174E+012  hours   (4.893E+010 days)
    Half-Life from Model Lake : 1.281E+013  hours   (5.338E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.00191         1.9          1000       
   Water     4.57            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  32.2            1.3e+004     0          
     Persistence Time: 3.99e+003 hr

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