ChemSpider 2D Image | 2-Chloro-1-(5-chloro-1H-indol-3-yl)ethanone | C10H7Cl2NO

2-Chloro-1-(5-chloro-1H-indol-3-yl)ethanone

  • Molecular FormulaC10H7Cl2NO
  • Average mass228.075 Da
  • Monoisotopic mass226.990463 Da
  • ChemSpider ID816361

More details:

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

2-Chlor-1-(5-chlor-1H-indol-3-yl)ethanon [German] [ACD/IUPAC Name]
2-CHLORO-1-(5-CHLORO-1H-INDOL-3-YL)ETHAN-1-ONE
2-Chloro-1-(5-chloro-1H-indol-3-yl)ethanone [ACD/IUPAC Name]
2-Chloro-1-(5-chloro-1H-indol-3-yl)éthanone [French] [ACD/IUPAC Name]
38693-11-7 [RN]
Ethanone, 2-chloro-1-(5-chloro-1H-indol-3-yl)- [ACD/Index Name]
[38693-11-7] [RN]
2-Chloro-1-(3-naphthalen-2-yl-5-phenyl-4,5-dihydro-pyrazol-1-yl)-ethanone
2-Chloro-1-(5-chloro-1H-indol-3-yl)-ethanone
2-chloro-1-(5-chloroindol-3-yl)ethan-1-one

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

MFCD03848174 [DBID]
ZINC00532160 [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: 410.9±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.3±3.0 kJ/mol
    Flash Point: 202.3±24.6 °C
    Index of Refraction: 1.666
    Molar Refractivity: 58.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 130.45
    ACD/KOC (pH 5.5): 1137.19
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 130.45
    ACD/KOC (pH 7.4): 1137.19
    Polar Surface Area: 33 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 56.8±3.0 dyne/cm
    Molar Volume: 156.7±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.01E-006  (Modified Grain method)
    Subcooled liquid VP: 5.82E-005 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):  175.5
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  208.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-010  atm-m3/mole
   Group Method:   1.04E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.028E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -7.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3520
   Biowin2 (Non-Linear Model)     :   0.0104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2929  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2305  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2409
   Biowin6 (MITI Non-Linear Model):   0.0402
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3285
 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):  0.00776 Pa (5.82E-005 mm Hg)
  Log Koa (Koawin est  ): 10.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000387 
       Octanol/air (Koa) model:  0.00608 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0138 
       Mackay model           :  0.03 
       Octanol/air (Koa) model:  0.327 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.5286 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.949 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0219 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  888.6
      Log Koc:  2.949 

 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 = 0.488 (BCF = 3.077)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.502E+005  hours   (3.543E+004 days)
    Half-Life from Model Lake : 9.275E+006  hours   (3.865E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.00825         5.9          1000       
   Water     15.1            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.158           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

    Click to predict properties on the Chemicalize site


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