ChemSpider 2D Image | (10xi,13xi,17beta)-17-[(2R)-6-Methyl-2-heptanyl]gon-5-en-3-ol | C25H42O

(10ξ,13ξ,17β)-17-[(2R)-6-Methyl-2-heptanyl]gon-5-en-3-ol

  • Molecular FormulaC25H42O
  • Average mass358.600 Da
  • Monoisotopic mass358.323578 Da
  • ChemSpider ID9145609

  • defined stereocentres - 5 of 8 defined stereocentres

More details:

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

(10ξ,13ξ,17β)-17-[(2R)-6-Methyl-2-heptanyl]gon-5-en-3-ol [ACD/IUPAC Name]
(10ξ,13ξ,17β)-17-[(2R)-6-Methyl-2-heptanyl]gon-5-en-3-ol [German] [ACD/IUPAC Name]
(10ξ,13ξ,17β)-17-[(2R)-6-Méthyl-2-heptanyl]gon-5-én-3-ol [French] [ACD/IUPAC Name]
Gon-5-en-3-ol, 17-[(1R)-1,5-dimethylhexyl]-, (10ξ,13ξ,17β)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 474.7±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.1±6.0 kJ/mol
Flash Point: 202.4±12.4 °C
Index of Refraction: 1.528
Molar Refractivity: 110.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.89
ACD/LogD (pH 5.5): 7.69
ACD/BCF (pH 5.5): 409069.28
ACD/KOC (pH 5.5): 361823.66
ACD/LogD (pH 7.4): 7.69
ACD/BCF (pH 7.4): 409069.28
ACD/KOC (pH 7.4): 361823.66
Polar Surface Area: 20 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 38.6±5.0 dyne/cm
Molar Volume: 359.5±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) =  7.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-009  (Modified Grain method)
    Subcooled liquid VP: 4.21E-008 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):  0.003645
       log Kow used: 7.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.49E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.939E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.83  (KowWin est)
  Log Kaw used:  -2.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7355
   Biowin2 (Non-Linear Model)     :   0.2757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5667  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1057
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2811
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.61E-006 Pa (4.21E-008 mm Hg)
  Log Koa (Koawin est  ): 10.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.534 
       Octanol/air (Koa) model:  0.00428 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.255 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.2199 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.956 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.926E+005
      Log Koc:  5.773 

 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 = 3.671 (BCF = 4685)
       log Kow used: 7.83 (estimated)

 Volatilization from Water:
    Henry LC:  9.49E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.62  hours
    Half-Life from Model Lake :      307.3  hours   (12.81 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00728         0.479        1000       
   Water     1.93            900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.6            8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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