ChemSpider 2D Image | MFCD00025026 | C14H12O6S

MFCD00025026

  • Molecular FormulaC14H12O6S
  • Average mass308.306 Da
  • Monoisotopic mass308.035461 Da
  • ChemSpider ID255957

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

2-CARBOXY-6-METHOXYPHENYL BENZENESULFONATE
3-Methoxy-2-[(phenylsulfonyl)oxy]benzoesäure [German] [ACD/IUPAC Name]
3-Methoxy-2-[(phenylsulfonyl)oxy]benzoic acid [ACD/IUPAC Name]
Acide 3-méthoxy-2-[(phénylsulfonyl)oxy]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-methoxy-2-[(phenylsulfonyl)oxy]- [ACD/Index Name]
MFCD00025026
196601-61-3 [RN]
2-(benzenesulfonyloxy)-3-methoxybenzoic acid
2-[(BENZENESULFONYL)OXY]-3-METHOXYBENZOIC ACID
2-Benzenesulfonyloxy-3-methoxy-benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC152712 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 520.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 268.6±30.1 °C
    Index of Refraction: 1.595
    Molar Refractivity: 74.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): -0.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.45
    ACD/LogD (pH 7.4): -0.54
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 98 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 219.6±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) =  2.55
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  470.99  (Adapted Stein & Brown method)
        Melting Pt (deg C):  199.05  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.15E-009  (Modified Grain method)
        Subcooled liquid VP: 1.47E-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):  73.58
           log Kow used: 2.55 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  9.1525 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.55E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.185E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.55  (KowWin est)
      Log Kaw used:  -10.838  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.388
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0376
       Biowin2 (Non-Linear Model)     :   0.9939
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5696  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4927  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4333
       Biowin6 (MITI Non-Linear Model):   0.1643
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6548
     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):  1.96E-005 Pa (1.47E-007 mm Hg)
      Log Koa (Koawin est  ): 13.388
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.153 
           Octanol/air (Koa) model:  6 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.847 
           Mackay model           :  0.924 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   8.6539 E-12 cm3/molecule-sec
          Half-Life =     1.236 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    14.832 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  418.4
          Log Koc:  2.622 
    
     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: 2.55 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.896E+009  hours   (1.207E+008 days)
        Half-Life from Model Lake : 3.159E+010  hours   (1.316E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.25  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     3.14  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       2.6e-005        29.7         1000       
       Water     15.6            900          1000       
       Soil      84.3            1.8e+003     1000       
       Sediment  0.14            8.1e+003     0          
         Persistence Time: 1.67e+003 hr
    
    
    
    
                        

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