ChemSpider 2D Image | 5-(3-Furyl)-2-{2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydro-1-naphthalenyl]ethyl}pentyl hydrogen sulfate | C25H40O5S

5-(3-Furyl)-2-{2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydro-1-naphthalenyl]ethyl}pentyl hydrogen sulfate

  • Molecular FormulaC25H40O5S
  • Average mass452.647 Da
  • Monoisotopic mass452.259644 Da
  • ChemSpider ID8226150
  • defined stereocentres - 3 of 4 defined stereocentres


More details:






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

3-Furanpentanol, β-[2-[(1R,2R,4aS)-1,2,3,4,4a,5,6,7-octahydro-1,2,5,5-tetramethyl-1-naphthalenyl]ethyl]-, hydrogen sulfate [ACD/Index Name]
5-(3-Furyl)-2-{2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydro-1-naphthalenyl]ethyl}pentyl hydrogen sulfate [ACD/IUPAC Name]
5-(3-Furyl)-2-{2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydro-1-naphthalinyl]ethyl}pentylhydrogensulfat [German] [ACD/IUPAC Name]
Hydrogénosulfate de 5-(3-furyl)-2-{2-[(1R,2R,4aS)-1,2,5,5-tétraméthyl-1,2,3,4,4a,5,6,7-octahydro-1-naphtalényl]éthyl}pentyle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.540
Molar Refractivity: 124.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 8.86
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 66.31
ACD/KOC (pH 5.5): 70.92
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 66.31
ACD/KOC (pH 7.4): 70.92
Polar Surface Area: 85 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 45.6±5.0 dyne/cm
Molar Volume: 395.9±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) =  6.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.21E-014  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  0.004824
       log Kow used: 6.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5342 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.902E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.41  (KowWin est)
  Log Kaw used:  -5.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2189
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6998  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8193  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2223
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0693
 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):  1.57E-009 Pa (1.18E-011 mm Hg)
  Log Koa (Koawin est  ): 12.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E+003 
       Octanol/air (Koa) model:  0.404 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.8188 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.751E+007
      Log Koc:  7.439 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.261E+004  hours   (1359 days)
    Half-Life from Model Lake : 3.559E+005  hours   (1.483E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.30  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.52  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       0.00423         0.917        1000       
   Water     1.1             4.32e+003    1000       
   Soil      43.3            8.64e+003    1000       
   Sediment  55.6            3.89e+004    0          
     Persistence Time: 9.91e+003 hr




                    

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