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ChemSpider 2D Image | 5-{2-Hydroxy-3-[(10-methylhexadecyl)oxy]propoxy}-1,2,3,4-cyclopentanetetrol | C25H50O7

5-{2-Hydroxy-3-[(10-methylhexadecyl)oxy]propoxy}-1,2,3,4-cyclopentanetetrol

  • Molecular FormulaC25H50O7
  • Average mass462.660 Da
  • Monoisotopic mass462.355652 Da
  • ChemSpider ID10481273

More details:

Date of deprecation: 10:49, Feb 26, 2021
Reason for deprecation: Deprecate record: Missing stereo

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,2,3,4-Cyclopentanetetrol, 5-[2-hydroxy-3-[(10-methylhexadecyl)oxy]propoxy]- [ACD/Index Name]
5-{2-Hydroxy-3-[(10-methylhexadecyl)oxy]propoxy}-1,2,3,4-cyclopentanetetrol [ACD/IUPAC Name]
5-{2-Hydroxy-3-[(10-méthylhexadécyl)oxy]propoxy}-1,2,3,4-cyclopentanetétrol [French] [ACD/IUPAC Name]
5-{2-Hydroxy-3-[(10-methylhexadecyl)oxy]propoxy}-1,2,3,4-cyclopentantetrol [German] [ACD/IUPAC Name]
seco-pseudopterosin K

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

Density: 1.1±0.1 g/cm3
Boiling Point: 591.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.3±6.0 kJ/mol
Flash Point: 311.7±30.1 °C
Index of Refraction: 1.512
Molar Refractivity: 126.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 2
ACD/LogP: 6.12
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4064.26
ACD/KOC (pH 5.5): 13332.23
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4064.25
ACD/KOC (pH 7.4): 13332.17
Polar Surface Area: 120 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 422.7±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-017  (Modified Grain method)
    Subcooled liquid VP: 1.66E-014 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):  0.09574
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3430.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-013  atm-m3/mole
   Group Method:   7.92E-028  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.237E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -11.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7346
   Biowin2 (Non-Linear Model)     :   0.0480
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2576  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0771  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8967
   Biowin6 (MITI Non-Linear Model):   0.5098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7899
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.21E-012 Pa (1.66E-014 mm Hg)
  Log Koa (Koawin est  ): 16.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+006 
       Octanol/air (Koa) model:  2.62E+003 
   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 =  88.4734 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.451 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1712
      Log Koc:  3.233 

 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 = 2.007 (BCF = 101.7)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.509E+009  hours   (3.545E+008 days)
    Half-Life from Model Lake : 9.283E+010  hours   (3.868E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       0.361           2.9          1000       
   Water     22.6            208          1000       
   Soil      66.4            416          1000       
   Sediment  10.6            1.87e+003    0          
     Persistence Time: 331 hr

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