ChemSpider 2D Image | 3,4-Dichloro-N-ethyl-1-benzothiophene-2-carboxamide | C11H9Cl2NOS

3,4-Dichloro-N-ethyl-1-benzothiophene-2-carboxamide

  • Molecular FormulaC11H9Cl2NOS
  • Average mass274.166 Da
  • Monoisotopic mass272.978180 Da
  • ChemSpider ID1046298

More details:






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

3,4-Dichlor-N-ethyl-1-benzothiophen-2-carboxamid [German] [ACD/IUPAC Name]
3,4-Dichloro-N-ethyl-1-benzothiophene-2-carboxamide [ACD/IUPAC Name]
3,4-Dichloro-N-éthyl-1-benzothiophène-2-carboxamide [French] [ACD/IUPAC Name]
Benzo[b]thiophene-2-carboxamide, 3,4-dichloro-N-ethyl- [ACD/Index Name]
(3,4-dichlorobenzo[b]thiophen-2-yl)-N-ethylcarboxamide
3,4-Dichloro-benzo[b]thiophene-2-carboxylic acid ethylamide
MFCD06004494

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

ZINC01054423 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 445.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 223.4±28.7 °C
Index of Refraction: 1.648
Molar Refractivity: 70.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 433.42
ACD/KOC (pH 5.5): 2685.98
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 433.42
ACD/KOC (pH 7.4): 2685.98
Polar Surface Area: 57 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 193.8±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-008  (Modified Grain method)
    Subcooled liquid VP: 1.41E-006 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):  6.901
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.321 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.762E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -8.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4623
   Biowin2 (Non-Linear Model)     :   0.0976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1259  (months      )
   Biowin4 (Primary Survey Model) :   3.3269  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1100
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8762
 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):  0.000188 Pa (1.41E-006 mm Hg)
  Log Koa (Koawin est  ): 12.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  0.305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.366 
       Mackay model           :  0.561 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3161 E-12 cm3/molecule-sec
      Half-Life =     0.803 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.463 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2319
      Log Koc:  3.365 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.365 (BCF = 231.6)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.157E+006  hours   (2.149E+005 days)
    Half-Life from Model Lake : 5.625E+007  hours   (2.344E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.00155         19.3         1000       
   Water     8.53            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.44            1.3e+004     0          
     Persistence Time: 2.91e+003 hr




                    

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