ChemSpider 2D Image | tenosal | C12H8O4S

tenosal

  • Molecular FormulaC12H8O4S
  • Average mass248.255 Da
  • Monoisotopic mass248.014328 Da
  • ChemSpider ID59250

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

2-[(2-Thienylcarbonyl)oxy]benzoesäure [German] [ACD/IUPAC Name]
2-[(2-Thienylcarbonyl)oxy]benzoic acid [ACD/IUPAC Name]
2-Thiophenecarboxylic acid 2-carboxyphenyl ester
2-Thiophenecarboxylic acid, 2-carboxyphenyl ester [ACD/Index Name]
95232-68-1 [RN]
Acide 2-[(2-thiénylcarbonyl)oxy]benzoïque [French] [ACD/IUPAC Name]
EEK88K197T
tenosal [INN]
tenosal [Spanish] [INN]
ténosal [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6574 [DBID]
YS 134 [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: 491.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.9±3.0 kJ/mol
    Flash Point: 251.1±23.2 °C
    Index of Refraction: 1.643
    Molar Refractivity: 63.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 0.86
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.30
    ACD/LogD (pH 7.4): 0.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.12
    Polar Surface Area: 92 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 61.6±3.0 dyne/cm
    Molar Volume: 174.9±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.81E-007  (Modified Grain method)
    Subcooled liquid VP: 1.01E-005 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):  214.1
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  649.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.338E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -8.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9804
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8786  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7518
   Biowin6 (MITI Non-Linear Model):   0.7486
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6055
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00135 Pa (1.01E-005 mm Hg)
  Log Koa (Koawin est  ): 10.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00223 
       Octanol/air (Koa) model:  0.0108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0745 
       Mackay model           :  0.151 
       Octanol/air (Koa) model:  0.463 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9521 E-12 cm3/molecule-sec
      Half-Life =     1.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.96
      Log Koc:  1.914 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.080E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.660  days   
  Kb Half-Life at pH 7:     196.599  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.589E+006  hours   (2.745E+005 days)
    Half-Life from Model Lake : 7.188E+007  hours   (2.995E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.00281         25.8         1000       
   Water     19.3            360          1000       
   Soil      80.6            720          1000       
   Sediment  0.115           3.24e+003    0          
     Persistence Time: 746 hr

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