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Search term: 175202-08-1 (Found by approved synonym)
ChemSpider 2D Image | 3-AMINO-4-(ISOPROPYLSULFONYL)-5-(METHYLTHIO)THIOPHENE-2-CARBOXYLIC ACID | C9H13NO4S3

3-AMINO-4-(ISOPROPYLSULFONYL)-5-(METHYLTHIO)THIOPHENE-2-CARBOXYLIC ACID

  • Molecular FormulaC9H13NO4S3
  • Average mass295.399 Da
  • Monoisotopic mass295.000671 Da
  • ChemSpider ID2058910

More details:

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

175202-08-1 [RN]
2-Thiophenecarboxylic acid, 3-amino-4-[(1-methylethyl)sulfonyl]-5-(methylthio)- [ACD/Index Name]
3-Amino-4-(isopropylsulfonyl)-5-(methylsulfanyl)-2-thiophencarbonsäure [German] [ACD/IUPAC Name]
3-Amino-4-(isopropylsulfonyl)-5-(methylsulfanyl)-2-thiophenecarboxylic acid [ACD/IUPAC Name]
3-Amino-4-(isopropylsulfonyl)-5-(methylsulfanyl)thiophene-2-carboxylic acid
3-AMINO-4-(ISOPROPYLSULFONYL)-5-(METHYLTHIO)THIOPHENE-2-CARBOXYLIC ACID
3-Amino-4-[(1-methylethyl)sulfonyl]-5-(methylthio)-2-thiophenecarboxylic acid
Acide 3-amino-4-(isopropylsulfonyl)-5-(méthylsulfanyl)-2-thiophènecarboxylique [French] [ACD/IUPAC Name]
[175202-08-1] [RN]
1,2,3,4-Tetrahydro-1-methyl-8-quinolinol
More...

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

CCRIS 4693 [DBID]
Maybridge1_004563 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 559.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±3.0 kJ/mol
    Flash Point: 291.9±30.1 °C
    Index of Refraction: 1.644
    Molar Refractivity: 70.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): 0.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.65
    ACD/LogD (pH 7.4): -0.83
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 159 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 72.6±5.0 dyne/cm
    Molar Volume: 193.7±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-009  (Modified Grain method)
    Subcooled liquid VP: 1.38E-007 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):  611.5
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13536 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 :   2.48E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.265E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -13.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5500
   Biowin2 (Non-Linear Model)     :   0.3384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4993  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0032
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4193
 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):  1.84E-005 Pa (1.38E-007 mm Hg)
  Log Koa (Koawin est  ): 15.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  879 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.855 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.9184 E-12 cm3/molecule-sec
      Half-Life =     0.467 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.892 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.24
      Log Koc:  1.211 

 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: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.058E+012  hours   (1.691E+011 days)
    Half-Life from Model Lake : 4.426E+013  hours   (1.844E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  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       2.65e-008       11.2         1000       
   Water     31.7            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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