ChemSpider 2D Image | (8alpha,9beta,12beta,16beta,17beta,20beta,22beta,25beta)-Solanid-5-ene-3,12-diol | C27H43NO2

(8α,9β,12β,16β,17β,20β,22β,25β)-Solanid-5-ene-3,12-diol

  • Molecular FormulaC27H43NO2
  • Average mass413.636 Da
  • Monoisotopic mass413.329376 Da
  • ChemSpider ID5145747

  • defined stereocentres - 11 of 12 defined stereocentres

More details:

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

(8α,9β,12β,16β,17β,20β,22β,25β)-Solanid-5-en-3,12-diol [German] [ACD/IUPAC Name]
(8α,9β,12β,16β,17β,20β,22β,25β)-Solanid-5-ene-3,12-diol [ACD/IUPAC Name]
(8α,9β,12β,16β,17β,20β,22β,25β)-Solanid-5-ène-3,12-diol [French] [ACD/IUPAC Name]
Solanid-5-ene-3,12-diol, (8α,9β,12β,16β,17β,20β,22β,25β)- [ACD/Index Name]

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

NCIStruc1_001282 [DBID]
NCIStruc2_001808 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 537.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.6±6.0 kJ/mol
Flash Point: 251.5±28.8 °C
Index of Refraction: 1.590
Molar Refractivity: 121.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 2.77
ACD/KOC (pH 5.5): 9.50
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 3.14
ACD/KOC (pH 7.4): 10.76
Polar Surface Area: 44 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 49.1±5.0 dyne/cm
Molar Volume: 359.3±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-013  (Modified Grain method)
    Subcooled liquid VP: 8.69E-011 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):  0.1456
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39896 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.506E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -7.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2950
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9260  (months      )
   Biowin4 (Primary Survey Model) :   2.9150  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1640
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7191
 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):  1.16E-008 Pa (8.69E-011 mm Hg)
  Log Koa (Koawin est  ): 14.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  259 
       Octanol/air (Koa) model:  24.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.8179 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.714 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.13E+004
      Log Koc:  4.787 

 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 = 4.030 (BCF = 1.072e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.565E+006  hours   (1.486E+005 days)
    Half-Life from Model Lake : 3.889E+007  hours   (1.621E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       0.0117          1.03         1000       
   Water     2.6             1.44e+003    1000       
   Soil      35.9            2.88e+003    1000       
   Sediment  61.5            1.3e+004     0          
     Persistence Time: 4e+003 hr

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