ChemSpider 2D Image | beta-Araneosene | C20H32

β-Araneosene

  • Molecular FormulaC20H32
  • Average mass272.468 Da
  • Monoisotopic mass272.250397 Da
  • ChemSpider ID9876501
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:



Featured data source



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

(3aS,6E,10E,12aS)-3-Isopropyliden-6,10,12a-trimethyl-1,2,3,3a,4,5,8,9,12,12a-decahydrocyclopenta[11]annulen [German] [ACD/IUPAC Name]
(3aS,6E,10E,12aS)-3-Isopropylidene-6,10,12a-trimethyl-1,2,3,3a,4,5,8,9,12,12a-decahydrocyclopenta[11]annulene [ACD/IUPAC Name]
(3aS,6E,10E,12aS)-3-Isopropylidène-6,10,12a-triméthyl-1,2,3,3a,4,5,8,9,12,12a-décahydrocyclopenta[11]annulène [French] [ACD/IUPAC Name]
b-araneosene
Cyclopentacycloundecene, 1,2,3,3a,4,7,8,11,12,12a-decahydro-3a,6,10-trimethyl-1-(1-methylethylidene)-, (3aS,5E,9E,12aS)- [ACD/Index Name]
β-Araneosene [Wiki]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 355.5±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 57.7±0.8 kJ/mol
Flash Point: 160.9±19.9 °C
Index of Refraction: 1.491
Molar Refractivity: 89.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 9.08
ACD/LogD (pH 5.5): 7.80
ACD/BCF (pH 5.5): 494672.00
ACD/KOC (pH 5.5): 414537.41
ACD/LogD (pH 7.4): 7.80
ACD/BCF (pH 7.4): 494672.00
ACD/KOC (pH 7.4): 414537.41
Polar Surface Area: 0 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 308.6±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) =  8.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000107  (Modified Grain method)
    Subcooled liquid VP: 0.000461 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):  0.0002108
       log Kow used: 8.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.820E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.65  (KowWin est)
  Log Kaw used:  2.226  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4339
   Biowin2 (Non-Linear Model)     :   0.0702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3849  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3012  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1341
   Biowin6 (MITI Non-Linear Model):   0.0369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8437
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.8969
     BioHC Half-Life (days)     :  78.8656

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0615 Pa (0.000461 mm Hg)
  Log Koa (Koawin est  ): 6.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.88E-005 
       Octanol/air (Koa) model:  6.52E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00176 
       Mackay model           :  0.00389 
       Octanol/air (Koa) model:  5.21E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.0376 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.191 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   206.000000 E-17 cm3/molecule-sec
      Half-Life =     0.006 Days (at 7E11 mol/cm3)
      Half-Life =      8.011 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00282 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.295E+005
      Log Koc:  5.633 

 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 = 2.550 (BCF = 354.9)
       log Kow used: 8.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.12 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.685  hours
    Half-Life from Model Lake :      156.8  hours   (6.533 days)

 Removal In Wastewater Treatment:
    Total removal:              94.90  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    88.37  percent
    Total to Air:                5.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00183         0.116        1000       
   Water     1.91            900          1000       
   Soil      27.8            1.8e+003     1000       
   Sediment  70.3            8.1e+003     0          
     Persistence Time: 3.08e+003 hr




                    

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