ChemSpider 2D Image | 4-Chloroindane | C9H9Cl

4-Chloroindane

  • Molecular FormulaC9H9Cl
  • Average mass152.621 Da
  • Monoisotopic mass152.039276 Da
  • ChemSpider ID14998488

More details:

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

1H-Indene, 4-chloro-2,3-dihydro- [ACD/Index Name]
4-Chlorindan [German] [ACD/IUPAC Name]
4-Chloroindane [ACD/IUPAC Name]
4-Chloroindane [French] [ACD/IUPAC Name]
150322-43-3 [RN]
15115-61-4 [RN]
4-Chloro-2,3-dihydro-1H-indene
4-chloro-indan
MFCD15146828

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 229.3±29.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.7±3.0 kJ/mol
    Flash Point: 74.6±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.197  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  22.8
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.139 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-003  atm-m3/mole
   Group Method:   1.02E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.735E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -0.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6018
   Biowin2 (Non-Linear Model)     :   0.4950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5056  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3251  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1972
   Biowin6 (MITI Non-Linear Model):   0.1478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2161
 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):  24.3 Pa (0.182 mm Hg)
  Log Koa (Koawin est  ): 5.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-007 
       Octanol/air (Koa) model:  2.72E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.47E-006 
       Mackay model           :  9.89E-006 
       Octanol/air (Koa) model:  2.17E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5272 E-12 cm3/molecule-sec
      Half-Life =     1.639 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.18E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1647
      Log Koc:  3.217 

 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 = 2.465 (BCF = 292)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  0.00102 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.97  hours
    Half-Life from Model Lake :      125.1  hours   (5.212 days)

 Removal In Wastewater Treatment:
    Total removal:              51.44  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    31.23  percent
    Total to Air:               19.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.08            39.3         1000       
   Water     9.53            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  2.91            8.1e+003     0          
     Persistence Time: 929 hr

    Click to predict properties on the Chemicalize site


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