ChemSpider 2D Image | Ethyl 4-[(2-{[3-(dimethylamino)-4-methylphenyl]amino}-2-oxoethyl)(methyl)sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate | C21H30N4O5S

Ethyl 4-[(2-{[3-(dimethylamino)-4-methylphenyl]amino}-2-oxoethyl)(methyl)sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

  • Molecular FormulaC21H30N4O5S
  • Average mass450.552 Da
  • Monoisotopic mass450.193695 Da
  • ChemSpider ID13154243

More details:

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

1H-Pyrrole-3-carboxylic acid, 4-[[[2-[[3-(dimethylamino)-4-methylphenyl]amino]-2-oxoethyl]methylamino]sulfonyl]-2,5-dimethyl-, ethyl ester [ACD/Index Name]
4-[(2-{[3-(Diméthylamino)-4-méthylphényl]amino}-2-oxoéthyl)(méthyl)sulfamoyl]-2,5-diméthyl-1H-pyrrole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[(2-{[3-(dimethylamino)-4-methylphenyl]amino}-2-oxoethyl)(methyl)sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
Ethyl-4-[(2-{[3-(dimethylamino)-4-methylphenyl]amino}-2-oxoethyl)(methyl)sulfamoyl]-2,5-dimethyl-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]
ethyl 4-{[{2-[3-(dimethylamino)-4-methylanilino]-2-oxoethyl}(methyl)amino]sulfonyl}-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: 1.588
Molar Refractivity: 118.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 124.50
ACD/KOC (pH 5.5): 951.63
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 205.43
ACD/KOC (pH 7.4): 1570.32
Polar Surface Area: 120 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 352.0±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-014  (Modified Grain method)
    Subcooled liquid VP: 7.73E-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):  14.66
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.729 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.217E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -16.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8761
   Biowin2 (Non-Linear Model)     :   0.9473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8101  (months      )
   Biowin4 (Primary Survey Model) :   3.1385  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0068
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3027
 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):  1.03E-009 Pa (7.73E-012 mm Hg)
  Log Koa (Koawin est  ): 18.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91E+003 
       Octanol/air (Koa) model:  1.28E+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 = 212.3787 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 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    :  9616
      Log Koc:  3.983 

 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 = 1.107 (BCF = 12.78)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.184E+015  hours   (4.932E+013 days)
    Half-Life from Model Lake : 1.291E+016  hours   (5.38E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       1.45e-006       1.21         1000       
   Water     16.7            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.23e+003 hr

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