ChemSpider 2D Image | (5beta)-Gonane | C17H28

(5β)-Gonane

  • Molecular FormulaC17H28
  • Average mass232.404 Da
  • Monoisotopic mass232.219101 Da
  • ChemSpider ID5256860

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(5β)-Gonane [ACD/IUPAC Name]
(5β)-Gonan [German] [ACD/IUPAC Name]
(5β)-Gonane [French] [ACD/IUPAC Name]
5β-gonane
Gonane [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Gonane, (5β)- [ACD/Index Name]

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

CHEBI:35527 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 327.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 54.7±0.8 kJ/mol
Flash Point: 136.4±12.3 °C
Index of Refraction: 1.505
Molar Refractivity: 72.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.46
ACD/LogD (pH 5.5): 6.18
ACD/BCF (pH 5.5): 29072.28
ACD/KOC (pH 5.5): 54518.35
ACD/LogD (pH 7.4): 6.18
ACD/BCF (pH 7.4): 29072.28
ACD/KOC (pH 7.4): 54518.35
Polar Surface Area: 0 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 244.6±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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00169  (Modified Grain method)
    Subcooled liquid VP: 0.00341 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):  0.106
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.074287 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-001  atm-m3/mole
   Group Method:   3.97E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.876E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  1.305  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6369
   Biowin2 (Non-Linear Model)     :   0.4276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6856  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5124  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3124
   Biowin6 (MITI Non-Linear Model):   0.0864
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2474
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.7426
     BioHC Half-Life (days)     : 552.8860

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.455 Pa (0.00341 mm Hg)
  Log Koa (Koawin est  ): 4.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6E-006 
       Octanol/air (Koa) model:  6.84E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000238 
       Mackay model           :  0.000528 
       Octanol/air (Koa) model:  5.47E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0787 E-12 cm3/molecule-sec
      Half-Life =     0.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.880 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000383 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.28E+005
      Log Koc:  5.107 

 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 = 3.725 (BCF = 5310)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  0.494 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.557  hours
    Half-Life from Model Lake :      144.8  hours   (6.034 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.42  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    59.37  percent
    Total to Air:               39.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.507           7.76         1000       
   Water     5.78            900          1000       
   Soil      35.9            1.8e+003     1000       
   Sediment  57.9            8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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