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ChemSpider 2D Image | 2-[(2,5-Dichlorophenyl)amino]-2-oxoethyl 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate | C18H11Cl4NO4S

2-[(2,5-Dichlorophenyl)amino]-2-oxoethyl 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate

  • Molecular FormulaC18H11Cl4NO4S
  • Average mass479.161 Da
  • Monoisotopic mass476.916290 Da
  • ChemSpider ID2818416

More details:

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

2-[(2,5-Dichlorophenyl)amino]-2-oxoethyl 3,7-dichloro-6-methoxy-1-benzothiophene-2-carboxylate [ACD/IUPAC Name]
2-[(2,5-Dichlorphenyl)amino]-2-oxoethyl-3,7-dichlor-6-methoxy-1-benzothiophen-2-carboxylat [German] [ACD/IUPAC Name]
3,7-Dichloro-6-méthoxy-1-benzothiophène-2-carboxylate de 2-[(2,5-dichlorophényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-2-carboxylic acid, 3,7-dichloro-6-methoxy-, 2-[(2,5-dichlorophenyl)amino]-2-oxoethyl ester [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 673.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.9±3.0 kJ/mol
Flash Point: 361.1±31.5 °C
Index of Refraction: 1.687
Molar Refractivity: 114.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.67
ACD/LogD (pH 5.5): 6.10
ACD/BCF (pH 5.5): 25428.61
ACD/KOC (pH 5.5): 49535.25
ACD/LogD (pH 7.4): 6.10
ACD/BCF (pH 7.4): 25417.08
ACD/KOC (pH 7.4): 49512.79
Polar Surface Area: 93 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 300.2±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-013  (Modified Grain method)
    Subcooled liquid VP: 6.19E-011 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):  0.01353
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017291 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.642E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -12.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3060
   Biowin2 (Non-Linear Model)     :   0.0553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3418  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0066  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0678
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5217
 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):  8.25E-009 Pa (6.19E-011 mm Hg)
  Log Koa (Koawin est  ): 17.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  363 
       Octanol/air (Koa) model:  1.51E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6448 E-12 cm3/molecule-sec
      Half-Life =     1.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.308 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.45E+004
      Log Koc:  4.161 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.281E-002  L/mol-sec
  Kb Half-Life at pH 8:      86.434  days   
  Kb Half-Life at pH 7:       2.366  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.679 (BCF = 4776)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.572E+010  hours   (2.738E+009 days)
    Half-Life from Model Lake :  7.17E+011  hours   (2.987E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       0.000569        26.6         1000       
   Water     1.64            4.32e+003    1000       
   Soil      66.4            8.64e+003    1000       
   Sediment  32              3.89e+004    0          
     Persistence Time: 1.18e+004 hr

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