ChemSpider 2D Image | 4-(1-Piperidinylsulfonyl)-2-thiophenecarboxylic acid | C10H13NO4S2

4-(1-Piperidinylsulfonyl)-2-thiophenecarboxylic acid

  • Molecular FormulaC10H13NO4S2
  • Average mass275.345 Da
  • Monoisotopic mass275.028595 Da
  • ChemSpider ID6338121

More details:






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

2-Thiophenecarboxylic acid, 4-(1-piperidinylsulfonyl)- [ACD/Index Name]
4-(1-Piperidinylsulfonyl)-2-thiophencarbonsäure [German] [ACD/IUPAC Name]
4-(1-Piperidinylsulfonyl)-2-thiophenecarboxylic acid [ACD/IUPAC Name]
Acide 4-(1-pipéridinylsulfonyl)-2-thiophènecarboxylique [French] [ACD/IUPAC Name]
4-(piperidin-1-ylsulfonyl)thiophene-2-carboxylic acid
4-(Piperidine-1-sulfonyl)-thiophene-2-carboxylic acid
4-(PIPERIDINE-1-SULFONYL)THIOPHENE-2-CARBOXYLIC ACID
4-(piperidylsulfonyl)thiophene-2-carboxylic acid
4-piperidin-1-ylsulfonylthiophene-2-carboxylic acid
893782-30-4 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 491.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.9±3.0 kJ/mol
    Flash Point: 251.2±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 65.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): -0.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.19
    ACD/LogD (pH 7.4): -1.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 111 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 62.8±3.0 dyne/cm
    Molar Volume: 186.8±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) =  2.11
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  436.96  (Adapted Stein & Brown method)
        Melting Pt (deg C):  183.15  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.32E-008  (Modified Grain method)
        Subcooled liquid VP: 1.03E-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):  268.9
           log Kow used: 2.11 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  675.71 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Thiophenes-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.30E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.126E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.11  (KowWin est)
      Log Kaw used:  -9.027  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.137
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7933
       Biowin2 (Non-Linear Model)     :   0.8207
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6786  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4582  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3850
       Biowin6 (MITI Non-Linear Model):   0.1743
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3107
     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):  0.000137 Pa (1.03E-006 mm Hg)
      Log Koa (Koawin est  ): 11.137
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0218 
           Octanol/air (Koa) model:  0.0337 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.441 
           Mackay model           :  0.636 
           Octanol/air (Koa) model:  0.729 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  26.8816 E-12 cm3/molecule-sec
          Half-Life =     0.398 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.775 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  96.72
          Log Koc:  1.986 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 2.11 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.224E+007  hours   (1.76E+006 days)
        Half-Life from Model Lake : 4.608E+008  hours   (1.92E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.36  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.26  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       0.000437        9.55         1000       
       Water     21.1            900          1000       
       Soil      78.8            1.8e+003     1000       
       Sediment  0.0935          8.1e+003     0          
         Persistence Time: 1.48e+003 hr
    
    
    
    
                        

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