ChemSpider 2D Image | 6-Chloroindoline | C8H8ClN

6-Chloroindoline

  • Molecular FormulaC8H8ClN
  • Average mass153.609 Da
  • Monoisotopic mass153.034531 Da
  • ChemSpider ID226897

More details:

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

1H-Indole, 6-chloro-2,3-dihydro- [ACD/Index Name]
52537-00-5 [RN]
6-Chlorindolin [German] [ACD/IUPAC Name]
6-chloro-2,3-dihydro-1H-indole
6-Chloroindoline [ACD/IUPAC Name]
6-Chloroindoline [French] [ACD/IUPAC Name]
[52537-00-5] [RN]
1H-INDOLE,6-CHLORO-2,3-DIHYDRO-
6-Chloroindoline?
89978-84-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC87628 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 250.3±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.8±3.0 kJ/mol
    Flash Point: 105.2±24.3 °C
    Index of Refraction: 1.579
    Molar Refractivity: 42.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.75
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 77.57
    ACD/KOC (pH 5.5): 769.77
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 82.64
    ACD/KOC (pH 7.4): 820.04
    Polar Surface Area: 12 Å2
    Polarizability: 16.7±0.5 10-24cm3
    Surface Tension: 42.0±3.0 dyne/cm
    Molar Volume: 126.5±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0407  (Modified Grain method)
    Subcooled liquid VP: 0.0629 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):  1.051e+004
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13657 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.827E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -3.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7169
   Biowin2 (Non-Linear Model)     :   0.5211
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7110  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5688  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3475
   Biowin6 (MITI Non-Linear Model):   0.0933
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5381
 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):  8.39 Pa (0.0629 mm Hg)
  Log Koa (Koawin est  ): 5.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58E-007 
       Octanol/air (Koa) model:  7.66E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.29E-005 
       Mackay model           :  2.86E-005 
       Octanol/air (Koa) model:  6.12E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.0858 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.873 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.253330 E-17 cm3/molecule-sec
      Half-Life =     0.914 Days (at 7E11 mol/cm3)
      Half-Life =     21.945 Hrs
   Fraction sorbed to airborne particulates (phi): 2.08E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  552.4
      Log Koc:  2.742 

 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 = 0.968 (BCF = 9.299)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      63.82  hours   (2.659 days)
    Half-Life from Model Lake :      800.1  hours   (33.34 days)

 Removal In Wastewater Treatment:
    Total removal:               3.06  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.33  percent
    Total to Air:                0.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.112           1.62         1000       
   Water     27.7            900          1000       
   Soil      72              1.8e+003     1000       
   Sediment  0.133           8.1e+003     0          
     Persistence Time: 795 hr

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