ChemSpider 2D Image | 6-Methyl-1,2,3,5-tetrahydro-s-indacene | C13H14


  • Molecular FormulaC13H14
  • Average mass170.250 Da
  • Monoisotopic mass170.109543 Da
  • ChemSpider ID9129181

More details:

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

6-Methyl-1,2,3,5-tetrahydro-s-indacene [ACD/IUPAC Name]
s-Indacene, 1,2,3,5-tetrahydro-6-methyl- [ACD/Index Name]
202667-45-6 [RN]
MFCD06797424 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 276.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.4±0.8 kJ/mol
Flash Point: 117.1±15.9 °C
Index of Refraction: 1.608
Molar Refractivity: 54.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1248.58
ACD/KOC (pH 5.5): 5728.15
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1248.58
ACD/KOC (pH 7.4): 5728.15
Polar Surface Area: 0 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 158.9±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00669  (Modified Grain method)
    Subcooled liquid VP: 0.0128 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):  1.929
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8835 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.769E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -1.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8305
   Biowin2 (Non-Linear Model)     :   0.9107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5984  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3965  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0813
   Biowin6 (MITI Non-Linear Model):   0.0963
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0068
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7615
     BioHC Half-Life (days)     :  57.7395

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.71 Pa (0.0128 mm Hg)
  Log Koa (Koawin est  ): 6.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-006 
       Octanol/air (Koa) model:  6.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.35E-005 
       Mackay model           :  0.000141 
       Octanol/air (Koa) model:  5.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.7985 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.237 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.000102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9714
      Log Koc:  3.987 

 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 = 3.359 (BCF = 2288)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.00177 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.763  hours
    Half-Life from Model Lake :      128.6  hours   (5.36 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    79.82  percent
    Total to Air:                6.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0155          0.276        1000       
   Water     6.36            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  25.8            8.1e+003     0          
     Persistence Time: 1.26e+003 hr


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