ChemSpider 2D Image | trans-Decursidinol | C14H14O5

trans-Decursidinol

  • Molecular FormulaC14H14O5
  • Average mass262.258 Da
  • Monoisotopic mass262.084137 Da
  • ChemSpider ID8530775
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(6R,7S)-6,7-Dihydroxy-8,8-dimethyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-2-on [German] [ACD/IUPAC Name]
(6R,7S)-6,7-Dihydroxy-8,8-dimethyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-2-one [ACD/IUPAC Name]
(6R,7S)-6,7-Dihydroxy-8,8-diméthyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromén-2-one [French] [ACD/IUPAC Name]
2H,6H-Benzo[1,2-b:5,4-b']dipyran-2-one, 7,8-dihydro-6,7-dihydroxy-8,8-dimethyl-, (6R,7S)- [ACD/Index Name]
trans-Decursidinol

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

Density: 1.4±0.1 g/cm3
Boiling Point: 440.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 169.0±22.2 °C
Index of Refraction: 1.623
Molar Refractivity: 66.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.49
ACD/KOC (pH 5.5): 147.16
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.49
ACD/KOC (pH 7.4): 147.16
Polar Surface Area: 76 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 187.4±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-010  (Modified Grain method)
    Subcooled liquid VP: 4.43E-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):  4898
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6404.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.441E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -10.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0623
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8095  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8809  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8931
   Biowin6 (MITI Non-Linear Model):   0.8320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6927
 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):  5.91E-007 Pa (4.43E-009 mm Hg)
  Log Koa (Koawin est  ): 11.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08 
       Octanol/air (Koa) model:  0.0504 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.801 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.1858 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.707 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (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: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.515E+009  hours   (6.311E+007 days)
    Half-Life from Model Lake : 1.652E+010  hours   (6.885E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00337         2.71         1000       
   Water     36.5            360          1000       
   Soil      63.4            720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 592 hr




                    

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