ChemSpider 2D Image | 2,3-Dimethylphenyl 2-thiophenecarboxylate | C13H12O2S

2,3-Dimethylphenyl 2-thiophenecarboxylate

  • Molecular FormulaC13H12O2S
  • Average mass232.298 Da
  • Monoisotopic mass232.055801 Da
  • ChemSpider ID730778

More details:

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

2,3-Dimethylphenyl 2-thiophenecarboxylate [ACD/IUPAC Name]
2,3-Dimethylphenyl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
2-Thiophènecarboxylate de 2,3-diméthylphényle [French] [ACD/IUPAC Name]
2-Thiophenecarboxylic acid, 2,3-dimethylphenyl ester [ACD/Index Name]
(2,3-dimethylphenyl) thiophene-2-carboxylate
2,3-dimethylphenyl thiophene-2-carboxylate
415694-72-3 [RN]
AC1LHE88
AGN-PC-0JWSGK
AKOS003496109
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/41452543 [DBID]
ZINC00363539 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 378.4±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.6±3.0 kJ/mol
    Flash Point: 182.7±24.6 °C
    Index of Refraction: 1.592
    Molar Refractivity: 65.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 533.39
    ACD/KOC (pH 5.5): 3116.18
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 533.39
    ACD/KOC (pH 7.4): 3116.18
    Polar Surface Area: 55 Å2
    Polarizability: 26.1±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 194.9±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000267 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):  12.28
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.49E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.142E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -3.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9205
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6763  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4970
   Biowin6 (MITI Non-Linear Model):   0.4015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3082
 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):  0.0356 Pa (0.000267 mm Hg)
  Log Koa (Koawin est  ): 7.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43E-005 
       Octanol/air (Koa) model:  6.46E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00303 
       Mackay model           :  0.0067 
       Octanol/air (Koa) model:  0.000516 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.3949 E-12 cm3/molecule-sec
      Half-Life =     0.695 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.337 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00487 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2506
      Log Koc:  3.399 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.433E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.366  days   
  Kb Half-Life at pH 7:     233.659  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.349 (BCF = 223.3)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  8.49E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      106.7  hours   (4.444 days)
    Half-Life from Model Lake :       1291  hours   (53.81 days)

 Removal In Wastewater Treatment:
    Total removal:              28.56  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.91  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.61            16.7         1000       
   Water     16.6            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  3.56            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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