ChemSpider 2D Image | 5-Chloroindane | C9H9Cl

5-Chloroindane

  • Molecular FormulaC9H9Cl
  • Average mass152.621 Da
  • Monoisotopic mass152.039276 Da
  • ChemSpider ID216750

More details:

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

1H-Indene, 5-chloro-2,3-dihydro- [ACD/Index Name]
5-Chlorindan [German] [ACD/IUPAC Name]
5-Chloroindane [ACD/IUPAC Name]
5-Chloroindane [French] [ACD/IUPAC Name]
5-chloro-2,3-dihydro-1h-indene
60669-08-1 [RN]
6639-42-5 [RN]
6-chloro-2,3-dihydro-1h-indene
MFCD09842509

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

NCIOpen2_000285 [DBID]
NSC62542 [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: 220.7±29.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.9±3.0 kJ/mol
    Flash Point: 72.7±11.4 °C
    Index of Refraction: 1.578
    Molar Refractivity: 43.3±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 3.79
    ACD/BCF (pH 5.5): 450.13
    ACD/KOC (pH 5.5): 2759.69
    ACD/LogD (pH 7.4): 3.79
    ACD/BCF (pH 7.4): 450.13
    ACD/KOC (pH 7.4): 2759.69
    Polar Surface Area: 0 Å2
    Polarizability: 17.2±0.5 10-24cm3
    Surface Tension: 40.6±3.0 dyne/cm
    Molar Volume: 130.5±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  202.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.462  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  41.03
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.348 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.261E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  0.318  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5635
   Biowin2 (Non-Linear Model)     :   0.2667
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6887  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5269  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3369
   Biowin6 (MITI Non-Linear Model):   0.1513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2408
 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):  56.7 Pa (0.425 mm Hg)
  Log Koa (Koawin est  ): 3.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.29E-008 
       Octanol/air (Koa) model:  7.62E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.91E-006 
       Mackay model           :  4.24E-006 
       Octanol/air (Koa) model:  6.1E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.6776 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.160 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.509580 E-17 cm3/molecule-sec
      Half-Life =     0.153 Days (at 7E11 mol/cm3)
      Half-Life =      3.663 Hrs
   Fraction sorbed to airborne particulates (phi): 3.07E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  978.8
      Log Koc:  2.991 

 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 = 2.235 (BCF = 171.9)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.0509 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.275  hours
    Half-Life from Model Lake :      117.5  hours   (4.896 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.65  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    12.90  percent
    Total to Air:               82.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.901           1.42         1000       
   Water     42.6            900          1000       
   Soil      50.1            1.8e+003     1000       
   Sediment  6.43            8.1e+003     0          
     Persistence Time: 184 hr

    Click to predict properties on the Chemicalize site


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