ChemSpider 2D Image | MFCD00984978 | C9H12O2S

MFCD00984978

  • Molecular FormulaC9H12O2S
  • Average mass184.255 Da
  • Monoisotopic mass184.055801 Da
  • ChemSpider ID3752811

More details:






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

3-Thiophenecarboxylic acid, 4,5-dimethyl-, ethyl ester [ACD/Index Name]
4,5-Diméthyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4,5-dimethyl-3-thiophenecarboxylate [ACD/IUPAC Name]
ethyl 4,5-dimethylthiophene-3-carboxylate
Ethyl-4,5-dimethyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
MFCD00984978
19156-44-6 [RN]
4,5-Dimethyl-thiophene-3-carboxylic acid ethyl ester
AC1NCI8Y
AGN-PC-0LD95Q
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 252.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.0±3.0 kJ/mol
Flash Point: 106.3±25.9 °C
Index of Refraction: 1.523
Molar Refractivity: 50.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.71
ACD/KOC (pH 5.5): 1011.22
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.71
ACD/KOC (pH 7.4): 1011.22
Polar Surface Area: 55 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 165.9±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0079  (Modified Grain method)
    Subcooled liquid VP: 0.0154 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):  90.81
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  305.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.109E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -2.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9433
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7825  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6487
   Biowin6 (MITI Non-Linear Model):   0.6976
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1154
 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):  2.05 Pa (0.0154 mm Hg)
  Log Koa (Koawin est  ): 6.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E-006 
       Octanol/air (Koa) model:  3.34E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.28E-005 
       Mackay model           :  0.000117 
       Octanol/air (Koa) model:  2.67E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1703 E-12 cm3/molecule-sec
      Half-Life =     2.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.825 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.48E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  211.9
      Log Koc:  2.326 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.790 (BCF = 61.7)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      27.44  hours   (1.143 days)
    Half-Life from Model Lake :      413.2  hours   (17.22 days)

 Removal In Wastewater Treatment:
    Total removal:               9.66  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.98  percent
    Total to Air:                1.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.22            49.7         1000       
   Water     23.2            360          1000       
   Soil      73              720          1000       
   Sediment  0.6             3.24e+003    0          
     Persistence Time: 464 hr




                    

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