ChemSpider 2D Image | Fernene | C30H50

Fernene

  • Molecular FormulaC30H50
  • Average mass410.718 Da
  • Monoisotopic mass410.391266 Da
  • ChemSpider ID390293

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3R,3aR,5aR,5bR,7aS,11aS,13aS,13bR)-3-Isopropyl-3a,5a,8,8,11a,13a-hexamethyl-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen [German] [ACD/IUPAC Name]
(3R,3aR,5aR,5bR,7aS,11aS,13aS,13bR)-3-Isopropyl-3a,5a,8,8,11a,13a-hexamethyl-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene [ACD/IUPAC Name]
(3R,3aR,5aR,5bR,7aS,11aS,13aS,13bR)-3-Isopropyl-3a,5a,8,8,11a,13a-hexaméthyl-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadécahydro-1H-cyclopenta[a]chrysène [French] [ACD/IUPAC Name]
1615-99-2 [RN]
1H-Cyclopenta[a]chrysene, 2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-3a,5a,8,8,11a,13a-hexamethyl-3-(1-methylethyl)-, (3R,3aR,5aR,5bR,7aS,11aS,13aS,13bR)- [ACD/Index Name]
FERN-9(11)-ENE
Fernene
A'-Neo-26,28-dinorgammacer-9(11)-ene,13,17-dimethyl-, (8a,13a,14b,17a,18b)-
D:C-Friedo-B′:A′-neogammacer-9(11)-ene
Fern-9(11)ene

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

11201_FLUKA [DBID]
C08625 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 463.7±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 69.7±0.8 kJ/mol
Flash Point: 233.6±14.4 °C
Index of Refraction: 1.527
Molar Refractivity: 130.4±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 12.87
ACD/LogD (pH 5.5): 11.67
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.67
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 36.2±5.0 dyne/cm
Molar Volume: 423.8±5.0 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) =  10.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-007  (Modified Grain method)
    Subcooled liquid VP: 8.31E-006 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):  5.622e-007
       log Kow used: 10.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1758e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.653E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.69  (KowWin est)
  Log Kaw used:  2.035  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3676
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2309  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4879  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0341
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7534
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.9077
     BioHC Half-Life (days)     : 808.4855

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00111 Pa (8.31E-006 mm Hg)
  Log Koa (Koawin est  ): 8.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00271 
       Octanol/air (Koa) model:  0.000111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0891 
       Mackay model           :  0.178 
       Octanol/air (Koa) model:  0.0088 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.6393 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.120 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.035E+008
      Log Koc:  8.015 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.65 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.069  hours
    Half-Life from Model Lake :      192.5  hours   (8.021 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00616         1.4          1000       
   Water     0.75            4.32e+003    1000       
   Soil      39.2            8.64e+003    1000       
   Sediment  60              3.89e+004    0          
     Persistence Time: 1.06e+004 hr

Click to predict properties on the Chemicalize site


Advertisement