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ChemSpider 2D Image | (-)-varitriol | C15H20O5

(-)-varitriol

  • Molecular FormulaC15H20O5
  • Average mass280.316 Da
  • Monoisotopic mass280.131073 Da
  • ChemSpider ID9725678

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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Natural Product Updates

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

(-)-varitriol
(1E)-3,6-anhydro-1,2,7-trideoxy-1-[2-(hydroxymethyl)-3-methoxyphenyl]-allo-hept-1-enitol
(1E,6R)-3,6-Anhydro-1,2-dideoxy-1-[2-(hydroxymethyl)-3-methoxyphenyl]-6-methyl-D-ribo-hex-1-enitol [ACD/IUPAC Name]
(1E,6R)-3,6-Anhydro-1,2-didesoxy-1-[2-(hydroxymethyl)-3-methoxyphenyl]-6-methyl-D-ribo-hex-1-enitol [German] [ACD/IUPAC Name]
(1E,6R)-3,6-Anhydro-1,2-didésoxy-1-[2-(hydroxyméthyl)-3-méthoxyphényl]-6-méthyl-D-ribo-hex-1-énitol [French] [ACD/IUPAC Name]
D-allo-Hept-1-enitol, 3,6-anhydro-1,2,7-trideoxy-1-[2-(hydroxymethyl)-3-methoxyphenyl]-, (1E)- [ACD/Index Name]
varitriol
906482-48-2 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 458.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 231.2±28.7 °C
Index of Refraction: 1.670
Molar Refractivity: 78.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.40
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.79
ACD/KOC (pH 5.5): 52.78
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.79
ACD/KOC (pH 7.4): 52.78
Polar Surface Area: 79 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 209.7±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.02E-011  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  9776
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1031e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.649E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -12.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8748
   Biowin2 (Non-Linear Model)     :   0.7686
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9928  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8990  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5902
   Biowin6 (MITI Non-Linear Model):   0.1787
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7131
 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):  2.65E-007 Pa (1.99E-009 mm Hg)
  Log Koa (Koawin est  ): 12.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.3 
       Octanol/air (Koa) model:  0.508 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.4971 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 125.0971 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.092 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.026 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.668E+010  hours   (1.945E+009 days)
    Half-Life from Model Lake : 5.092E+011  hours   (2.122E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000253        1.42         1000       
   Water     38.1            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 585 hr

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