ChemSpider 2D Image | Methyl 3-{[(4-nitrophenyl)sulfonyl]amino}-2-thiophenecarboxylate | C12H10N2O6S2

Methyl 3-{[(4-nitrophenyl)sulfonyl]amino}-2-thiophenecarboxylate

  • Molecular FormulaC12H10N2O6S2
  • Average mass342.348 Da
  • Monoisotopic mass341.998016 Da
  • ChemSpider ID1618859

More details:

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

2-Thiophenecarboxylic acid, 3-[[(4-nitrophenyl)sulfonyl]amino]-, methyl ester [ACD/Index Name]
3-{[(4-Nitrophényl)sulfonyl]amino}-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-{[(4-nitrophenyl)sulfonyl]amino}-2-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-3-{[(4-nitrophenyl)sulfonyl]amino}-2-thiophencarboxylat [German] [ACD/IUPAC Name]
3-(4-Nitro-benzenesulfonylamino)-thiophene-2-carboxylic acid methyl ester
METHYL 3-(4-NITROBENZENESULFONAMIDO)THIOPHENE-2-CARBOXYLATE
methyl 3-[(4-nitrophenyl)sulfonylamino]thiophene-2-carboxylate
methyl 3-{[(4-nitrophenyl)sulfonyl]amino}thiophene-2-carboxylate
MFCD01356207

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

ZINC02741900 [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: 538.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 279.3±32.9 °C
    Index of Refraction: 1.648
    Molar Refractivity: 79.2±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 2.69
    ACD/BCF (pH 5.5): 63.44
    ACD/KOC (pH 5.5): 659.08
    ACD/LogD (pH 7.4): 1.78
    ACD/BCF (pH 7.4): 7.84
    ACD/KOC (pH 7.4): 81.41
    Polar Surface Area: 155 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 70.6±3.0 dyne/cm
    Molar Volume: 217.8±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):  485.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.85E-010  (Modified Grain method)
    Subcooled liquid VP: 6.44E-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):  44.71
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.909E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -9.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4537
   Biowin2 (Non-Linear Model)     :   0.4300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4133  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1005
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1417
 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):  8.59E-006 Pa (6.44E-008 mm Hg)
  Log Koa (Koawin est  ): 11.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.349 
       Octanol/air (Koa) model:  0.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.951 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.2540 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.908 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  321.9
      Log Koc:  2.508 

 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 = 0.921 (BCF = 8.337)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.364E+008  hours   (1.402E+007 days)
    Half-Life from Model Lake :  3.67E+009  hours   (1.529E+008 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       0.000584        3.82         1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.0936          8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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