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ChemSpider 2D Image | Ethyl 4-[(4-{[3-(dimethylamino)-4-methylphenyl]carbamoyl}-1-piperidinyl)sulfonyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate | C24H34N4O5S

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

  • Molecular FormulaC24H34N4O5S
  • Average mass490.616 Da
  • Monoisotopic mass490.224976 Da
  • ChemSpider ID13154122

More details:






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

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

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.596
Molar Refractivity: 130.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 314.68
ACD/KOC (pH 5.5): 1786.93
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 583.06
ACD/KOC (pH 7.4): 3310.92
Polar Surface Area: 120 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 382.9±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  679.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-016  (Modified Grain method)
    Subcooled liquid VP: 5.86E-013 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):  0.6485
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1804 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.505E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -17.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8571
   Biowin2 (Non-Linear Model)     :   0.9106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7216  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0807  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0709
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6897
 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):  7.81E-011 Pa (5.86E-013 mm Hg)
  Log Koa (Koawin est  ): 21.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.84E+004 
       Octanol/air (Koa) model:  4.72E+008 
   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 = 237.1294 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.541 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    :  6.593E+004
      Log Koc:  4.819 

 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 = 2.098 (BCF = 125.3)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.42E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.393E+016  hours   (9.97E+014 days)
    Half-Life from Model Lake :  2.61E+017  hours   (1.088E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       3.21e-007       1.08         1000       
   Water     4.54            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.71            3.89e+004    0          
     Persistence Time: 7.75e+003 hr




                    

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