ChemSpider 2D Image | 3-Amino-4-(phenylsulfonyl)-2-thiophenecarboxylic acid | C11H9NO4S2

3-Amino-4-(phenylsulfonyl)-2-thiophenecarboxylic acid

  • Molecular FormulaC11H9NO4S2
  • Average mass283.323 Da
  • Monoisotopic mass282.997284 Da
  • ChemSpider ID2058776

More details:

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

175201-59-9 [RN]
2-Thiophenecarboxylic acid, 3-amino-4-(phenylsulfonyl)- [ACD/Index Name]
3-amino-4-(benzenesulfonyl)thiophene-2-carboxylic acid
3-Amino-4-(phenylsulfonyl)-2-thiophencarbonsäure [German] [ACD/IUPAC Name]
3-Amino-4-(phenylsulfonyl)-2-thiophenecarboxylic acid [ACD/IUPAC Name]
3-AMINO-4-(PHENYLSULFONYL)THIOPHENE-2-CARBOXYLIC ACID
Acide 3-amino-4-(phénylsulfonyl)-2-thiophènecarboxylique [French] [ACD/IUPAC Name]
MFCD00067913 [MDL number]
[175201-59-9] [RN]
2-THIOPHENECARBOXYLICACID, 3-AMINO-4-(PHENYLSULFONYL)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
Maybridge1_004588 [DBID]
SDCCGMLS-0066132.P001 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 590.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.6±3.0 kJ/mol
    Flash Point: 310.9±30.1 °C
    Index of Refraction: 1.674
    Molar Refractivity: 68.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): 0.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.40
    ACD/LogD (pH 7.4): -0.89
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 134 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 72.0±3.0 dyne/cm
    Molar Volume: 182.1±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-010  (Modified Grain method)
    Subcooled liquid VP: 7.12E-008 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):  993.8
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  255.99 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines-acid
       Thiophenes-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.63E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.331E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -13.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6839
   Biowin2 (Non-Linear Model)     :   0.7858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5480  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1379
   Biowin6 (MITI Non-Linear Model):   0.0238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4694
 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):  9.49E-006 Pa (7.12E-008 mm Hg)
  Log Koa (Koawin est  ): 14.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.316 
       Octanol/air (Koa) model:  153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1729 E-12 cm3/molecule-sec
      Half-Life =     4.923 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    59.071 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.88
      Log Koc:  1.590 

 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: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  9.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.023E+012  hours   (4.264E+010 days)
    Half-Life from Model Lake : 1.116E+013  hours   (4.652E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       2.04e-007       118          1000       
   Water     34.9            900          1000       
   Soil      65              1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

    Click to predict properties on the Chemicalize site


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