ChemSpider 2D Image | Methyl 3-(1-pyrrolidinylsulfonyl)-2-thiophenecarboxylate | C10H13NO4S2

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

  • Molecular FormulaC10H13NO4S2
  • Average mass275.345 Da
  • Monoisotopic mass275.028595 Da
  • ChemSpider ID5254568

More details:

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

2-Thiophenecarboxylic acid, 3-(1-pyrrolidinylsulfonyl)-, methyl ester [ACD/Index Name]
3-(1-Pyrrolidinylsulfonyl)-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
895261-88-8 [RN]
Methyl 3-(1-pyrrolidinylsulfonyl)-2-thiophenecarboxylate [ACD/IUPAC Name]
Methyl 3-(pyrrolidin-1-ylsulfonyl)thiophene-2-carboxylate
Methyl-3-(1-pyrrolidinylsulfonyl)-2-thiophencarboxylat [German] [ACD/IUPAC Name]
[895261-88-8] [RN]
2-THIOPHENECARBOXYLICACID, 3-(1-PYRROLIDINYLSULFONYL)-, METHYL ESTER
3-(Pyrrolidine-1-sulfonyl)-thiophene-2-carboxylic acid methyl ester
AC1OA9Q5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01489421 [DBID]
SDCCGMLS-0065771.P001 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 438.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 219.0±31.5 °C
    Index of Refraction: 1.585
    Molar Refractivity: 65.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.37
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 9.26
    ACD/KOC (pH 5.5): 171.25
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 9.26
    ACD/KOC (pH 7.4): 171.25
    Polar Surface Area: 100 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 194.4±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.98E-007  (Modified Grain method)
    Subcooled liquid VP: 1.36E-005 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):  773.4
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3041.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.801E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -6.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7906
   Biowin2 (Non-Linear Model)     :   0.9600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7309  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3325
   Biowin6 (MITI Non-Linear Model):   0.1454
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2574
 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):  0.00181 Pa (1.36E-005 mm Hg)
  Log Koa (Koawin est  ): 8.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00165 
       Octanol/air (Koa) model:  4.03E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0564 
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  0.00321 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3565 E-12 cm3/molecule-sec
      Half-Life =     0.654 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  286.4
      Log Koc:  2.457 

 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 = 0.511 (BCF = 3.243)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.754E+005  hours   (7307 days)
    Half-Life from Model Lake : 1.913E+006  hours   (7.972E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.0621          15.7         1000       
   Water     32.1            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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