ChemSpider 2D Image | (1beta,2beta,3beta,5beta)-Spirost-25(27)-en-1,2,3,5-tetrol | C27H42O6

(1β,2β,3β,5β)-Spirost-25(27)-en-1,2,3,5-tetrol

  • Molecular FormulaC27H42O6
  • Average mass462.619 Da
  • Monoisotopic mass462.298126 Da
  • ChemSpider ID8727424

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(1β,2β,3β,5β)-Spirost-25(27)-en-1,2,3,5-tetrol [ACD/IUPAC Name]
(1β,2β,3β,5β)-Spirost-25(27)-en-1,2,3,5-tetrol [German] [ACD/IUPAC Name]
(1β,2β,3β,5β)-Spirost-25(27)-én-1,2,3,5-tétrol [French] [ACD/IUPAC Name]
Spirost-25(27)-en-1,2,3,5-tetrol, (1β,2β,3β,5β)- [ACD/Index Name]
tupichigenin A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 583.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.2±6.0 kJ/mol
Flash Point: 306.9±30.1 °C
Index of Refraction: 1.601
Molar Refractivity: 123.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 90.61
ACD/KOC (pH 5.5): 876.10
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 90.61
ACD/KOC (pH 7.4): 876.10
Polar Surface Area: 99 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 361.7±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-016  (Modified Grain method)
    Subcooled liquid VP: 1.15E-013 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):  1.211
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2316.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.453E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -11.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4270
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7909  (months      )
   Biowin4 (Primary Survey Model) :   2.9354  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3958
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7279
 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):  1.53E-011 Pa (1.15E-013 mm Hg)
  Log Koa (Koawin est  ): 15.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+005 
       Octanol/air (Koa) model:  301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.7090 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.975 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 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    :  1907
      Log Koc:  3.280 

 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 = 2.014 (BCF = 103.3)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.908E+010  hours   (7.95E+008 days)
    Half-Life from Model Lake : 2.081E+011  hours   (8.673E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.046           1.8          1000       
   Water     13.8            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  1.25            1.3e+004     0          
     Persistence Time: 1.69e+003 hr

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