ChemSpider 2D Image | 8,11-Dimethyl-1,12-dihydropyrano[3,2-a]xanthene-1,5,6,9,10,12-hexol | C18H16O8

8,11-Dimethyl-1,12-dihydropyrano[3,2-a]xanthene-1,5,6,9,10,12-hexol

  • Molecular FormulaC18H16O8
  • Average mass360.315 Da
  • Monoisotopic mass360.084503 Da
  • ChemSpider ID2300447

More details:






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

8,11-Dimethyl-1,12-dihydropyrano[3,2-a]xanthen-1,5,6,9,10,12-hexol [German] [ACD/IUPAC Name]
8,11-Dimethyl-1,12-dihydropyrano[3,2-a]xanthene-1,5,6,9,10,12-hexol [ACD/IUPAC Name]
8,11-Diméthyl-1,12-dihydropyrano[3,2-a]xanthène-1,5,6,9,10,12-hexol [French] [ACD/IUPAC Name]
Pyrano[3,2-a]xanthene-1,5,6,9,10,12-hexol, 1,12-dihydro-8,11-dimethyl- [ACD/Index Name]
6,9-DIMETHYL-4,5-DIHYDRO-1,10-DIOXATETRAPHENE-4,5,7,8,11,12-HEXOL
88527-18-8 [RN]
Mycoversilin

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

Density: 1.7±0.1 g/cm3
Boiling Point: 646.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.1±3.0 kJ/mol
Flash Point: 344.6±31.5 °C
Index of Refraction: 1.800
Molar Refractivity: 89.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: -0.33
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.38
ACD/LogD (pH 7.4): 0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.11
Polar Surface Area: 140 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 101.8±3.0 dyne/cm
Molar Volume: 208.5±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-016  (Modified Grain method)
    Subcooled liquid VP: 5.64E-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):  42.82
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  436.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.860E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -25.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7299
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6824  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7627  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6856
   Biowin6 (MITI Non-Linear Model):   0.4818
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9561
 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):  7.52E-012 Pa (5.64E-014 mm Hg)
  Log Koa (Koawin est  ): 26.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.99E+005 
       Octanol/air (Koa) model:  2.02E+014 
   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 = 271.0920 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.408 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   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    :  2859
      Log Koc:  3.456 

 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 = 0.714 (BCF = 5.172)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.395E+023  hours   (2.248E+022 days)
    Half-Life from Model Lake : 5.885E+024  hours   (2.452E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       5.77e-013       0.792        1000       
   Water     26.1            900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.34e+003 hr




                    

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