ChemSpider 2D Image | 2,5-Dichloro-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-3-thiophenecarboxamide | C18H12Cl2N2O2S

2,5-Dichloro-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-3-thiophenecarboxamide

  • Molecular FormulaC18H12Cl2N2O2S
  • Average mass391.271 Da
  • Monoisotopic mass389.999664 Da
  • ChemSpider ID4316893

More details:

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

2,5-Dichlor-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-3-thiophencarboxamid [German] [ACD/IUPAC Name]
2,5-Dichloro-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-3-thiophenecarboxamide [ACD/IUPAC Name]
2,5-Dichloro-N-(1-éthyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
3-Thiophenecarboxamide, 2,5-dichloro-N-(1-ethyl-1,2-dihydro-2-oxobenz[cd]indol-6-yl)- [ACD/Index Name]
2,5-dichloro-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)thiophene-3-carboxamide
2,5-dichloro-N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)thiophene-3-carboxamide
2,5-dichloro-N-{2-ethyl-3-oxo-2-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl}thiophene-3-carboxamide
476643-28-4 [RN]

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

ZINC04174174 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 530.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 274.7±30.1 °C
    Index of Refraction: 1.750
    Molar Refractivity: 102.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 549.36
    ACD/KOC (pH 5.5): 3182.68
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 549.32
    ACD/KOC (pH 7.4): 3182.41
    Polar Surface Area: 78 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 71.5±3.0 dyne/cm
    Molar Volume: 252.3±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-013  (Modified Grain method)
    Subcooled liquid VP: 6.12E-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):  0.06366
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017815 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.302E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -10.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6167
   Biowin2 (Non-Linear Model)     :   0.2322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8129  (months      )
   Biowin4 (Primary Survey Model) :   3.3634  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0872
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7304
 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):  8.16E-009 Pa (6.12E-011 mm Hg)
  Log Koa (Koawin est  ): 14.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  368 
       Octanol/air (Koa) model:  67.6 
   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 =  49.4237 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.597 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    :  3.045E+004
      Log Koc:  4.484 

 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 = 2.569 (BCF = 371.1)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.33E+008  hours   (3.054E+007 days)
    Half-Life from Model Lake : 7.996E+009  hours   (3.332E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.0648          5.19         1000       
   Water     10.4            1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  5.69            1.3e+004     0          
     Persistence Time: 2.21e+003 hr

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