ChemSpider 2D Image | (4aR,8aS,9aR,10aS)-Tetradecahydroanthracene | C14H24

(4aR,8aS,9aR,10aS)-Tetradecahydroanthracene

  • Molecular FormulaC14H24
  • Average mass192.340 Da
  • Monoisotopic mass192.187805 Da
  • ChemSpider ID9085639
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(4aR,8aS,9aR,10aS)-Tetradecahydroanthracen [German] [ACD/IUPAC Name]
(4aR,8aS,9aR,10aS)-Tetradecahydroanthracene [ACD/IUPAC Name]
(4aR,8aS,9aR,10aS)-Tétradécahydroanthracène [French] [ACD/IUPAC Name]
Anthracene, tetradecahydro-, (4aR,8aS,9aR,10aS)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 273.7±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.1±0.8 kJ/mol
Flash Point: 105.1±11.7 °C
Index of Refraction: 1.488
Molar Refractivity: 60.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.48
ACD/LogD (pH 5.5): 6.09
ACD/BCF (pH 5.5): 24857.98
ACD/KOC (pH 5.5): 48737.08
ACD/LogD (pH 7.4): 6.09
ACD/BCF (pH 7.4): 24857.98
ACD/KOC (pH 7.4): 48737.08
Polar Surface Area: 0 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 210.4±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.034  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.4868
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040698 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-001  atm-m3/mole
   Group Method:   8.48E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.768E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  1.291  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6560
   Biowin2 (Non-Linear Model)     :   0.5689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7741  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5702  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3870
   Biowin6 (MITI Non-Linear Model):   0.2351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2062
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.0680
     BioHC Half-Life (days)     : 116.9514

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.48 Pa (0.0336 mm Hg)
  Log Koa (Koawin est  ): 3.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7E-007 
       Octanol/air (Koa) model:  2.08E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.42E-005 
       Mackay model           :  5.36E-005 
       Octanol/air (Koa) model:  1.67E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5708 E-12 cm3/molecule-sec
      Half-Life =     0.374 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.492 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.89E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.04E+004
      Log Koc:  4.310 

 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 = 3.317 (BCF = 2076)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  0.478 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.417  hours
    Half-Life from Model Lake :      131.7  hours   (5.49 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.61  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    52.74  percent
    Total to Air:               46.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.27            8.99         1000       
   Water     18              360          1000       
   Soil      46.9            720          1000       
   Sediment  32.8            3.24e+003    0          
     Persistence Time: 330 hr




                    

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