ChemSpider 2D Image | Methyl 4-[(3-chloro-1-benzothiophen-2-yl)methoxy]-3-methoxybenzoate | C18H15ClO4S

Methyl 4-[(3-chloro-1-benzothiophen-2-yl)methoxy]-3-methoxybenzoate

  • Molecular FormulaC18H15ClO4S
  • Average mass362.827 Da
  • Monoisotopic mass362.037964 Da
  • ChemSpider ID11159565

More details:

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

4-[(3-Chloro-1-benzothiophén-2-yl)méthoxy]-3-méthoxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(3-chlorobenzo[b]thien-2-yl)methoxy]-3-methoxy-, methyl ester [ACD/Index Name]
Methyl 4-[(3-chloro-1-benzothiophen-2-yl)methoxy]-3-methoxybenzoate [ACD/IUPAC Name]
Methyl-4-[(3-chlor-1-benzothiophen-2-yl)methoxy]-3-methoxybenzoat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 510.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 262.7±28.7 °C
Index of Refraction: 1.633
Molar Refractivity: 97.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.47
ACD/LogD (pH 5.5): 5.47
ACD/BCF (pH 5.5): 8425.03
ACD/KOC (pH 5.5): 22465.41
ACD/LogD (pH 7.4): 5.47
ACD/BCF (pH 7.4): 8425.03
ACD/KOC (pH 7.4): 22465.41
Polar Surface Area: 73 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 271.6±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-009  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  0.395
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.068086 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.677E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -7.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8304
   Biowin2 (Non-Linear Model)     :   0.9881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2147  (months      )
   Biowin4 (Primary Survey Model) :   3.5421  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3757
   Biowin6 (MITI Non-Linear Model):   0.0894
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1272
 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):  3.17E-005 Pa (2.38E-007 mm Hg)
  Log Koa (Koawin est  ): 12.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0945 
       Octanol/air (Koa) model:  1.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.773 
       Mackay model           :  0.883 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.3767 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.828 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.639E+004
      Log Koc:  4.215 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.106E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.710  years  
  Kb Half-Life at pH 7:      27.095  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.013 (BCF = 1030)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.897E+006  hours   (1.207E+005 days)
    Half-Life from Model Lake :  3.16E+007  hours   (1.317E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.00852         7.06         1000       
   Water     6.99            1.44e+003    1000       
   Soil      78.7            2.88e+003    1000       
   Sediment  14.3            1.3e+004     0          
     Persistence Time: 3.2e+003 hr

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