ChemSpider 2D Image | Spirosta-5,7-dien-3-ol | C27H40O3

Spirosta-5,7-dien-3-ol

  • Molecular FormulaC27H40O3
  • Average mass412.605 Da
  • Monoisotopic mass412.297760 Da
  • ChemSpider ID278135

More details:

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

Spirosta-5,7-dien-3-ol [ACD/Index Name] [ACD/IUPAC Name]
Spirosta-5,7-dien-3-ol [German] [ACD/IUPAC Name]
Spirosta-5,7-dién-3-ol [French] [ACD/IUPAC Name]
7-Dehydrodiosgenin
85706-84-9 [RN]

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

NSC231807 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 542.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.4±6.0 kJ/mol
Flash Point: 281.9±30.1 °C
Index of Refraction: 1.577
Molar Refractivity: 119.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 5.40
ACD/BCF (pH 5.5): 7473.06
ACD/KOC (pH 5.5): 20617.73
ACD/LogD (pH 7.4): 5.40
ACD/BCF (pH 7.4): 7473.06
ACD/KOC (pH 7.4): 20617.73
Polar Surface Area: 39 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 45.7±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) =  6.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-011  (Modified Grain method)
    Subcooled liquid VP: 1.21E-009 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):  0.009813
       log Kow used: 6.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16206 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.461E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.94  (KowWin est)
  Log Kaw used:  -7.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5367
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7936  (months      )
   Biowin4 (Primary Survey Model) :   2.9021  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1302
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8176
 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):  1.61E-007 Pa (1.21E-009 mm Hg)
  Log Koa (Koawin est  ): 14.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.6 
       Octanol/air (Koa) model:  38.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 318.5511 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.175 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   222.446243 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.419 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.451E+004
      Log Koc:  4.162 

 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 = 4.643 (BCF = 4.396e+004)
       log Kow used: 6.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.81E+005  hours   (3.671E+004 days)
    Half-Life from Model Lake : 9.611E+006  hours   (4.004E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       0.00113         0.107        1000       
   Water     1.61            1.44e+003    1000       
   Soil      30.7            2.88e+003    1000       
   Sediment  67.7            1.3e+004     0          
     Persistence Time: 4.54e+003 hr

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