ChemSpider 2D Image | Methyl 3-(1-piperazinylsulfonyl)-2-thiophenecarboxylate | C10H14N2O4S2

Methyl 3-(1-piperazinylsulfonyl)-2-thiophenecarboxylate

  • Molecular FormulaC10H14N2O4S2
  • Average mass290.359 Da
  • Monoisotopic mass290.039490 Da
  • ChemSpider ID17579457

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

2-Thiophenecarboxylic acid, 3-(1-piperazinylsulfonyl)-, methyl ester [ACD/Index Name]
3-(1-Pipérazinylsulfonyl)-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
940995-21-1 [RN]
Methyl 3-(1-piperazinylsulfonyl)-2-thiophenecarboxylate [ACD/IUPAC Name]
methyl 3-(piperazine-1-sulfonyl)thiophene-2-carboxylate
Methyl-3-(1-piperazinylsulfonyl)-2-thiophencarboxylat [German] [ACD/IUPAC Name]
1579745-62-2 [RN]
3-(Piperazine-1-sulfonyl)-thiophene-2-carboxylic acid methyl ester
Methyl 3-(piperazin-1-ylsulfonyl)thiophene-2-carboxylate
methyl 3-(piperazinylsulfonyl)thiophene-2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD09455004 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 471.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±3.0 kJ/mol
    Flash Point: 239.0±31.5 °C
    Index of Refraction: 1.575
    Molar Refractivity: 68.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.69
    ACD/LogD (pH 5.5): -1.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.46
    ACD/BCF (pH 7.4): 1.04
    ACD/KOC (pH 7.4): 27.06
    Polar Surface Area: 112 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 208.2±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) =  0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.24E-008  (Modified Grain method)
    Subcooled liquid VP: 2.33E-006 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):  1.224e+005
       log Kow used: 0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.384e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.948E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (KowWin est)
  Log Kaw used:  -10.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9373
   Biowin2 (Non-Linear Model)     :   0.9833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7222  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3211
   Biowin6 (MITI Non-Linear Model):   0.0766
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4347
 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):  0.000311 Pa (2.33E-006 mm Hg)
  Log Koa (Koawin est  ): 10.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00966 
       Octanol/air (Koa) model:  0.00766 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.259 
       Mackay model           :  0.436 
       Octanol/air (Koa) model:  0.38 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.6083 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.204 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.347 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  298.1
      Log Koc:  2.474 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.059E+009  hours   (4.413E+007 days)
    Half-Life from Model Lake : 1.155E+010  hours   (4.814E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.91e-005       2.41         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 983 hr

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