ChemSpider 2D Image | MFCD00091064 | C15H18

MFCD00091064

  • Molecular FormulaC15H18
  • Average mass198.303 Da
  • Monoisotopic mass198.140854 Da
  • ChemSpider ID120691

More details:

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

1206-79-7 [RN]
1H-Trindene, 2,3,4,5,6,7,8,9-octahydro- [ACD/Index Name]
2,3,4,5,6,7,8,9-Octahydro-1H-cyclopenta[e]-as-indacene [ACD/IUPAC Name]
2,3,4,5,6,7,8,9-Octahydro-1H-trindene
MFCD00091064
1,2,3,4,5, 6-Tricyclotrimethylenebenzene
1,2,3,4,5,6-Tricyclotrimethylenebenzene
1H-Trindene, 2,3,4,5,6,7,8, 9-octahydro-
2,3,4,5,6,7,8,9-Octahydro-1H-triindene
tetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCIOpen2_001606 [DBID]
NSC98411 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 301.3±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 52.0±0.8 kJ/mol
    Flash Point: 133.6±15.1 °C
    Index of Refraction: 1.629
    Molar Refractivity: 62.8±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 5.58
    ACD/LogD (pH 5.5): 5.03
    ACD/BCF (pH 5.5): 3880.81
    ACD/KOC (pH 5.5): 12898.66
    ACD/LogD (pH 7.4): 5.03
    ACD/BCF (pH 7.4): 3880.81
    ACD/KOC (pH 7.4): 12898.66
    Polar Surface Area: 0 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 176.7±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) =  6.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000426  (Modified Grain method)
    Subcooled liquid VP: 0.00175 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):  0.1489
       log Kow used: 6.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21346 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-003  atm-m3/mole
   Group Method:   6.00E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.465E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.41  (KowWin est)
  Log Kaw used:  -1.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9812
   Biowin2 (Non-Linear Model)     :   0.9748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3118  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1504  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1528
   Biowin6 (MITI Non-Linear Model):   0.0378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2547
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.4406
     BioHC Half-Life (days)     : 275.8149

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.233 Pa (0.00175 mm Hg)
  Log Koa (Koawin est  ): 7.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-005 
       Octanol/air (Koa) model:  7.91E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000464 
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  0.000632 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.2224 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.096 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000746 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.841E+004
      Log Koc:  4.584 

 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 = 4.238 (BCF = 1.73e+004)
       log Kow used: 6.41 (estimated)

 Volatilization from Water:
    Henry LC:  6E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      15.18  hours
    Half-Life from Model Lake :      283.7  hours   (11.82 days)

 Removal In Wastewater Treatment:
    Total removal:              93.30  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.50  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.073           4.19         1000       
   Water     2.8             900          1000       
   Soil      32              1.8e+003     1000       
   Sediment  65.1            8.1e+003     0          
     Persistence Time: 2.71e+003 hr

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