ChemSpider 2D Image | 5-Chloro-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-2-thiophenecarboxamide | C18H13ClN2O2S

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

  • Molecular FormulaC18H13ClN2O2S
  • Average mass356.826 Da
  • Monoisotopic mass356.038635 Da
  • ChemSpider ID1138744

More details:

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

2-Thiophenecarboxamide, 5-chloro-N-(1-ethyl-1,2-dihydro-2-oxobenz[cd]indol-6-yl)- [ACD/Index Name]
5-Chlor-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
5-Chloro-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-2-thiophenecarboxamide [ACD/IUPAC Name]
5-Chloro-N-(1-éthyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
397277-50-8 [RN]
5-chloro-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)thiophene-2-carboxamide
5-chloro-N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)thiophene-2-carboxamide
5-chloro-N-{2-ethyl-3-oxo-2-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl}thiophene-2-carboxamide

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

BIM-0039151.P001 [DBID]
CBMicro_039300 [DBID]
ZINC01201862 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 505.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.5±3.0 kJ/mol
    Flash Point: 259.6±30.1 °C
    Index of Refraction: 1.750
    Molar Refractivity: 97.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 167.69
    ACD/KOC (pH 5.5): 1361.14
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 167.68
    ACD/KOC (pH 7.4): 1361.12
    Polar Surface Area: 78 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 70.5±3.0 dyne/cm
    Molar Volume: 240.3±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34E-013  (Modified Grain method)
    Subcooled liquid VP: 1.88E-010 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):  0.3673
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.079922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.104E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -10.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8155
   Biowin2 (Non-Linear Model)     :   0.7873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0956  (months      )
   Biowin4 (Primary Survey Model) :   3.5784  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0174
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4235
 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):  2.51E-008 Pa (1.88E-010 mm Hg)
  Log Koa (Koawin est  ): 13.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  120 
       Octanol/air (Koa) model:  11.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.7099 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.346 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    :  1.842E+004
      Log Koc:  4.265 

 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 = 2.073 (BCF = 118.4)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.192E+008  hours   (2.163E+007 days)
    Half-Life from Model Lake : 5.664E+009  hours   (2.36E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.0448          4.69         1000       
   Water     10.8            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  1.2             1.3e+004     0          
     Persistence Time: 2.26e+003 hr

    Click to predict properties on the Chemicalize site


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