ChemSpider 2D Image | Methyl 3-{2-[(phenylsulfonyl)amino]phenoxy}-2-thiophenecarboxylate | C18H15NO5S2

Methyl 3-{2-[(phenylsulfonyl)amino]phenoxy}-2-thiophenecarboxylate

  • Molecular FormulaC18H15NO5S2
  • Average mass389.445 Da
  • Monoisotopic mass389.039154 Da
  • ChemSpider ID5423861

More details:

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

2-Thiophenecarboxylic acid, 3-[2-[(phenylsulfonyl)amino]phenoxy]-, methyl ester [ACD/Index Name]
3-{2-[(Phénylsulfonyl)amino]phénoxy}-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-{2-[(phenylsulfonyl)amino]phenoxy}-2-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-3-{2-[(phenylsulfonyl)amino]phenoxy}-2-thiophencarboxylat [German] [ACD/IUPAC Name]
900018-86-2 [RN]
METHYL 3-(2-((PHENYLSULFONYL)AMINO)PHENOXY)-2-THIOPHENECARBOXYLATE
methyl 3-(2-benzenesulfonamidophenoxy)thiophene-2-carboxylate
MFCD07021420 [MDL number]

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

ZINC03997504 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 523.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 270.3±32.9 °C
    Index of Refraction: 1.640
    Molar Refractivity: 99.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 3.80
    ACD/BCF (pH 5.5): 456.14
    ACD/KOC (pH 5.5): 2785.21
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 421.64
    ACD/KOC (pH 7.4): 2574.51
    Polar Surface Area: 118 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 276.5±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-011  (Modified Grain method)
    Subcooled liquid VP: 6.05E-009 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):  3.62
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.87703 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.214E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -9.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9963
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4427  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5968  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1833
   Biowin6 (MITI Non-Linear Model):   0.0264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2748
 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):  8.07E-007 Pa (6.05E-009 mm Hg)
  Log Koa (Koawin est  ): 12.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.72 
       Octanol/air (Koa) model:  1.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.0187 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4423
      Log Koc:  3.646 

 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 = 1.998 (BCF = 99.59)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.491E+007  hours   (2.705E+006 days)
    Half-Life from Model Lake : 7.081E+008  hours   (2.95E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.0244          5.03         1000       
   Water     12.3            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.895           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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