ChemSpider 2D Image | Furostan | C27H46O

Furostan

  • Molecular FormulaC27H46O
  • Average mass386.654 Da
  • Monoisotopic mass386.354858 Da
  • ChemSpider ID5256779

  • defined stereocentres - 8 of 10 defined stereocentres

More details:

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

Furostan [ACD/Index Name] [ACD/IUPAC Name]
Furostan [German] [ACD/Index Name] [ACD/IUPAC Name]
Furostan [French] [ACD/Index Name] [ACD/IUPAC Name]
34783-87-4 [RN]

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

CHEBI:24130 [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: 434.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 182.0±16.7 °C
Index of Refraction: 1.494
Molar Refractivity: 118.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 9.83
ACD/LogD (pH 5.5): 9.04
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1969644.38
ACD/LogD (pH 7.4): 9.04
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1969644.38
Polar Surface Area: 9 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 406.9±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) =  8.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-007  (Modified Grain method)
    Subcooled liquid VP: 1.19E-005 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):  0.0003963
       log Kow used: 8.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.004278 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-003  atm-m3/mole
   Group Method:   7.39E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.767E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.16  (KowWin est)
  Log Kaw used:  -1.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1518
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9118  (months      )
   Biowin4 (Primary Survey Model) :   2.9733  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0258
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3659
 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):  0.00159 Pa (1.19E-005 mm Hg)
  Log Koa (Koawin est  ): 9.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00189 
       Octanol/air (Koa) model:  0.000402 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0639 
       Mackay model           :  0.131 
       Octanol/air (Koa) model:  0.0311 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5469 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.397 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.843E+006
      Log Koc:  6.454 

 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 = 3.218 (BCF = 1652)
       log Kow used: 8.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.00216 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.54  hours
    Half-Life from Model Lake :      192.6  hours   (8.024 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0456          4.79         1000       
   Water     1.4             1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.6            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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