ChemSpider 2D Image | MFCD09867737 | C12H14

MFCD09867737

  • Molecular FormulaC12H14
  • Average mass158.240 Da
  • Monoisotopic mass158.109543 Da
  • ChemSpider ID120095

More details:

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

1,2,3,5,6,7-Hexahydro-s-indacene [ACD/IUPAC Name]
MFCD09867737
s-hydrindacene
s-Indacene, 1,2,3,5,6,7-hexahydro- [ACD/Index Name]
1,2,3,5,6,7-hexahydro-s-indacene(WXC08800)
495-52-3 [RN]
c1c2c(cc3c1CCC3)CCC2
S-Indacene,1,2,3,5,6,7,hexahydro-

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 260.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 47.8±0.8 kJ/mol
    Flash Point: 106.9±14.5 °C
    Index of Refraction: 1.601
    Molar Refractivity: 50.6±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.46
    ACD/LogD (pH 5.5): 4.17
    ACD/BCF (pH 5.5): 870.04
    ACD/KOC (pH 5.5): 4423.06
    ACD/LogD (pH 7.4): 4.17
    ACD/BCF (pH 7.4): 870.04
    ACD/KOC (pH 7.4): 4423.06
    Polar Surface Area: 0 Å2
    Polarizability: 20.1±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 147.6±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0211  (Modified Grain method)
    Subcooled liquid VP: 0.0323 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):  4.216
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2854 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-003  atm-m3/mole
   Group Method:   2.68E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.042E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -0.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8909
   Biowin2 (Non-Linear Model)     :   0.9556
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5501  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3453  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0745
   Biowin6 (MITI Non-Linear Model):   0.1385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0820
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.1312
     BioHC Half-Life (days)     : 135.2607

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.31 Pa (0.0323 mm Hg)
  Log Koa (Koawin est  ): 5.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E-007 
       Octanol/air (Koa) model:  1.91E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.52E-005 
       Mackay model           :  5.57E-005 
       Octanol/air (Koa) model:  1.53E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6195 E-12 cm3/molecule-sec
      Half-Life =     0.473 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.674 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.04E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5998
      Log Koc:  3.778 

 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 = 3.103 (BCF = 1269)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  0.000268 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.032  hours
    Half-Life from Model Lake :      149.5  hours   (6.228 days)

 Removal In Wastewater Treatment:
    Total removal:              76.75  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    73.76  percent
    Total to Air:                2.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.549           11.3         1000       
   Water     8.81            900          1000       
   Soil      72.9            1.8e+003     1000       
   Sediment  17.7            8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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