ChemSpider 2D Image | perhydrophenalene | C13H22

perhydrophenalene

  • Molecular FormulaC13H22
  • Average mass178.314 Da
  • Monoisotopic mass178.172150 Da
  • ChemSpider ID109792

More details:

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

1H-Phenalene, dodecahydro- [ACD/Index Name]
Dodecahydro-1H-phenalen [German] [ACD/IUPAC Name]
Dodecahydro-1H-phenalene [ACD/IUPAC Name]
Dodécahydro-1H-phénalène [French] [ACD/IUPAC Name]
perhydrophenalene
1H-Phenalene,dodecahydro-
2935-07-1 [RN]
78070-19-6 [RN]
Perhydrophenalene, (3aα, 6aα, 9aα, 9bβ)-

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

Density: 0.9±0.1 g/cm3
Boiling Point: 253.5±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 47.1±0.8 kJ/mol
Flash Point: 92.3±11.7 °C
Index of Refraction: 1.494
Molar Refractivity: 56.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 5.48
ACD/BCF (pH 5.5): 8633.87
ACD/KOC (pH 5.5): 22862.63
ACD/LogD (pH 7.4): 5.48
ACD/BCF (pH 7.4): 8633.87
ACD/KOC (pH 7.4): 22862.63
Polar Surface Area: 0 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 192.7±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0905  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3905
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.080821 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-001  atm-m3/mole
   Group Method:   6.00E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.438E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  1.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6627
   Biowin2 (Non-Linear Model)     :   0.6169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8051  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5905  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4090
   Biowin6 (MITI Non-Linear Model):   0.2667
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0862
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.9792
     BioHC Half-Life (days)     :  95.3313

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  11.5 Pa (0.0863 mm Hg)
  Log Koa (Koawin est  ): 4.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61E-007 
       Octanol/air (Koa) model:  4.29E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.42E-006 
       Mackay model           :  2.09E-005 
       Octanol/air (Koa) model:  3.43E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.1578 E-12 cm3/molecule-sec
      Half-Life =     0.394 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.51E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.129E+004
      Log Koc:  4.053 

 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 = 3.466 (BCF = 2924)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.36 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.365  hours
    Half-Life from Model Lake :      126.9  hours   (5.286 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.43  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    55.94  percent
    Total to Air:               43.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.6             9.45         1000       
   Water     13.4            360          1000       
   Soil      49.3            720          1000       
   Sediment  35.7            3.24e+003    0          
     Persistence Time: 438 hr

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