ChemSpider 2D Image | (4R,6S)-6,9,11-Trihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxecine-2,8(1H)-dione | C14H16O6

(4R,6S)-6,9,11-Trihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxecine-2,8(1H)-dione

  • Molecular FormulaC14H16O6
  • Average mass280.273 Da
  • Monoisotopic mass280.094696 Da
  • ChemSpider ID8119192
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(4R,6S)-6,9,11-Trihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxecin-2,8(1H)-dion [German] [ACD/IUPAC Name]
(4R,6S)-6,9,11-Trihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxecine-2,8(1H)-dione [ACD/IUPAC Name]
(4R,6S)-6,9,11-Trihydroxy-4-méthyl-4,5,6,7-tétrahydro-2H-3-benzoxécine-2,8(1H)-dione [French] [ACD/IUPAC Name]
2H-3-Benzoxecin-2,8(1H)-dione, 4,5,6,7-tetrahydro-6,9,11-trihydroxy-4-methyl-, (4R,6S)- [ACD/Index Name]
xestodecalactone B

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

Density: 1.4±0.1 g/cm3
Boiling Point: 596.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.5±3.0 kJ/mol
Flash Point: 229.4±23.6 °C
Index of Refraction: 1.586
Molar Refractivity: 68.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 8.53
ACD/KOC (pH 5.5): 160.55
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 3.17
ACD/KOC (pH 7.4): 59.70
Polar Surface Area: 104 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 205.1±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-012  (Modified Grain method)
    Subcooled liquid VP: 2.79E-010 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):  1.445e+004
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.759E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -15.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2401
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8954  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7904  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6549
   Biowin6 (MITI Non-Linear Model):   0.5110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3569
 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):  3.72E-008 Pa (2.79E-010 mm Hg)
  Log Koa (Koawin est  ): 16.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  80.6 
       Octanol/air (Koa) model:  9.66E+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 = 239.5410 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  33.58
      Log Koc:  1.526 

 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 = -0.518 (BCF = 0.3034)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.37E+013  hours   (3.071E+012 days)
    Half-Life from Model Lake :  8.04E+014  hours   (3.35E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.26e-006       1.07         1000       
   Water     31.2            360          1000       
   Soil      68.7            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 635 hr




                    

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