ChemSpider 2D Image | 2-(3-Methylphenoxy)ethyl 3,6-dichloro-1-benzothiophene-2-carboxylate | C18H14Cl2O3S

2-(3-Methylphenoxy)ethyl 3,6-dichloro-1-benzothiophene-2-carboxylate

  • Molecular FormulaC18H14Cl2O3S
  • Average mass381.273 Da
  • Monoisotopic mass380.004059 Da
  • ChemSpider ID6133554

More details:

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

2-(3-Methylphenoxy)ethyl 3,6-dichloro-1-benzothiophene-2-carboxylate [ACD/IUPAC Name]
2-(3-Methylphenoxy)ethyl-3,6-dichlor-1-benzothiophen-2-carboxylat [German] [ACD/IUPAC Name]
3,6-Dichloro-1-benzothiophène-2-carboxylate de 2-(3-méthylphénoxy)éthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-2-carboxylic acid, 3,6-dichloro-, 2-(3-methylphenoxy)ethyl ester [ACD/Index Name]

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

ZINC05887043 [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: 534.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.1±30.1 °C
Index of Refraction: 1.643
Molar Refractivity: 99.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.90
ACD/LogD (pH 5.5): 6.26
ACD/BCF (pH 5.5): 33911.60
ACD/KOC (pH 5.5): 60870.54
ACD/LogD (pH 7.4): 6.26
ACD/BCF (pH 7.4): 33911.60
ACD/KOC (pH 7.4): 60870.54
Polar Surface Area: 64 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 276.0±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) =  6.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-009  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  0.01386
       log Kow used: 6.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0089758 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.796E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.39  (KowWin est)
  Log Kaw used:  -6.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5620
   Biowin2 (Non-Linear Model)     :   0.6150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9506  (months      )
   Biowin4 (Primary Survey Model) :   3.2045  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3270
   Biowin6 (MITI Non-Linear Model):   0.0413
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6064
 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):  2.16E-005 Pa (1.62E-007 mm Hg)
  Log Koa (Koawin est  ): 12.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.139 
       Octanol/air (Koa) model:  2.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.834 
       Mackay model           :  0.917 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.7858 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.432E+004
      Log Koc:  4.808 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.224E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.540  days   
  Kb Half-Life at pH 7:       2.670  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.223 (BCF = 1.67e+004)
       log Kow used: 6.39 (estimated)

 Volatilization from Water:
    Henry LC:  6.41E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.784E+005  hours   (7431 days)
    Half-Life from Model Lake : 1.946E+006  hours   (8.108E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.26  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.49  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       0.0272          3.84         1000       
   Water     1.98            1.44e+003    1000       
   Soil      37.3            2.88e+003    1000       
   Sediment  60.7            1.3e+004     0          
     Persistence Time: 4.64e+003 hr

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