ChemSpider 2D Image | 1,4-Anhydro-6-deoxy-1-(8-ethyl-1-hydroxy-10,12-dimethoxy-6-oxo-6H-dibenzo[c,h]chromen-4-yl)hexitol | C27H28O9

1,4-Anhydro-6-deoxy-1-(8-ethyl-1-hydroxy-10,12-dimethoxy-6-oxo-6H-dibenzo[c,h]chromen-4-yl)hexitol

  • Molecular FormulaC27H28O9
  • Average mass496.506 Da
  • Monoisotopic mass496.173340 Da
  • ChemSpider ID9538888

More details:

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

1,4-Anhydro-6-deoxy-1-(8-ethyl-1-hydroxy-10,12-dimethoxy-6-oxo-6H-dibenzo[c,h]chromen-4-yl)hexitol [ACD/IUPAC Name]
1,4-Anhydro-6-desoxy-1-(8-ethyl-1-hydroxy-10,12-dimethoxy-6-oxo-6H-dibenzo[c,h]chromen-4-yl)hexitol [German] [ACD/IUPAC Name]
1,4-Anhydro-6-désoxy-1-(8-éthyl-1-hydroxy-10,12-diméthoxy-6-oxo-6H-dibenzo[c,h]chromén-4-yl)hexitol [French] [ACD/IUPAC Name]
Hexitol, 1,4-anhydro-6-deoxy-1-C-(8-ethyl-1-hydroxy-10,12-dimethoxy-6-oxo-6H-benzo[d]naphtho[1,2-b]pyran-4-yl)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 807.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.1±3.0 kJ/mol
Flash Point: 274.4±27.8 °C
Index of Refraction: 1.671
Molar Refractivity: 130.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 356.70
ACD/KOC (pH 5.5): 2335.80
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 334.55
ACD/KOC (pH 7.4): 2190.81
Polar Surface Area: 135 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 66.7±3.0 dyne/cm
Molar Volume: 348.6±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  736.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.33E-023  (Modified Grain method)
    Subcooled liquid VP: 1.69E-019 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):  2.792
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  494.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.715E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -20.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2485
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5787  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8644  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4823
   Biowin6 (MITI Non-Linear Model):   0.0477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6541
 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):  2.25E-017 Pa (1.69E-019 mm Hg)
  Log Koa (Koawin est  ): 23.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E+011 
       Octanol/air (Koa) model:  4.02E+010 
   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 = 261.8526 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.410 Min
   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    :  751.1
      Log Koc:  2.876 

 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 = 0.364 (BCF = 2.314)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.136E+019  hours   (2.14E+018 days)
    Half-Life from Model Lake : 5.603E+020  hours   (2.335E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.00295         0.98         1000       
   Water     19.7            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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