ChemSpider 2D Image | 2-Ethyl 4-isopropyl 3-methyl-5-({[1-(methylsulfonyl)-4-piperidinyl]carbonyl}amino)-2,4-thiophenedicarboxylate | C19H28N2O7S2

2-Ethyl 4-isopropyl 3-methyl-5-({[1-(methylsulfonyl)-4-piperidinyl]carbonyl}amino)-2,4-thiophenedicarboxylate

  • Molecular FormulaC19H28N2O7S2
  • Average mass460.565 Da
  • Monoisotopic mass460.133789 Da
  • ChemSpider ID12532170

More details:

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

2,4-Thiophenedicarboxylic acid, 3-methyl-5-[[[1-(methylsulfonyl)-4-piperidinyl]carbonyl]amino]-, 2-ethyl 4-(1-methylethyl) ester [ACD/Index Name]
2-Ethyl 4-isopropyl 3-methyl-5-({[1-(methylsulfonyl)-4-piperidinyl]carbonyl}amino)-2,4-thiophenedicarboxylate [ACD/IUPAC Name]
2-Ethyl 4-isopropyl 3-methyl-5-({[1-(methylsulfonyl)piperidin-4-yl]carbonyl}amino)thiophene-2,4-dicarboxylate
2-Ethyl-4-isopropyl-3-methyl-5-({[1-(methylsulfonyl)-4-piperidinyl]carbonyl}amino)-2,4-thiophendicarboxylat [German] [ACD/IUPAC Name]
3-Méthyl-5-({[1-(méthylsulfonyl)-4-pipéridinyl]carbonyl}amino)-2,4-thiophènedicarboxylate de 2-éthyle et de 4-isopropyle [French] [ACD/IUPAC Name]
2-ethyl 4-isopropyl 3-methyl-5-(1-(methylsulfonyl)piperidine-4-carboxamido)thiophene-2,4-dicarboxylate
2-ethyl 4-propan-2-yl 3-methyl-5-({[1-(methylsulfonyl)piperidin-4-yl]carbonyl}amino)thiophene-2,4-dicarboxylate
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[(1-methylsulfonylpiperidine-4-carbonyl)amino]thiophene-2,4-dicarboxylate
5-[(1-Methanesulfonyl-piperidine-4-carbonyl)-amino]-3-methyl-thiophene-2,4-dicarboxylic acid 2-ethyl ester 4-isopropyl ester
832121-38-7 [RN]
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    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: 1.570
    Molar Refractivity: 112.4±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 202.04
    ACD/KOC (pH 5.5): 1555.41
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 202.04
    ACD/KOC (pH 7.4): 1555.40
    Polar Surface Area: 156 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 56.8±5.0 dyne/cm
    Molar Volume: 342.7±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-013  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  7.755
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2463 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.844E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -14.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1415
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3327  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7781  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2893
   Biowin6 (MITI Non-Linear Model):   0.0304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6586
 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):  1.59E-008 Pa (1.19E-010 mm Hg)
  Log Koa (Koawin est  ): 17.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  189 
       Octanol/air (Koa) model:  4.66E+004 
   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 =  54.1540 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.370 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  486.1
      Log Koc:  2.687 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.614E-002  L/mol-sec
  Kb Half-Life at pH 8:     121.295  days   
  Kb Half-Life at pH 7:       3.321  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.299 (BCF = 19.9)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.449E+013  hours   (1.021E+012 days)
    Half-Life from Model Lake : 2.672E+014  hours   (1.113E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       5.39e-006       4.74         1000       
   Water     15.1            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


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