ChemSpider 2D Image | Jacareubin | C18H14O6

Jacareubin

  • Molecular FormulaC18H14O6
  • Average mass326.300 Da
  • Monoisotopic mass326.079041 Da
  • ChemSpider ID4444963

More details:

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

2H,6H-Pyrano(3,2-b)xanthen-6-one, 5,9,10-trihydroxy-2,2-dimethyl-
2H,6H-Pyrano[3,2-b]xanthen-6-one, 5,9,10-trihydroxy-2,2-dimethyl- [ACD/Index Name]
3811-29-8 [RN]
5,9,10-Trihydroxy-2,2-dimethyl-2H,6H-pyrano(3,2-b)xanthen-6-one
5,9,10-Trihydroxy-2,2-dimethyl-2H,6H-pyrano[3,2-b]xanthen-6-on [German] [ACD/IUPAC Name]
5,9,10-Trihydroxy-2,2-dimethyl-2H,6H-pyrano[3,2-b]xanthen-6-one [ACD/IUPAC Name]
5,9,10-Trihydroxy-2,2-diméthyl-2H,6H-pyrano[3,2-b]xanthén-6-one [French] [ACD/IUPAC Name]
Jacareubin
2H,6H-PYRANO[3,2-B]XANTHEN-6-ONE,5,9,10-TRIHYDROXY-2,2-DIMETHYL-
5,9,10-TRIHYDROXY-2,2-DIMETHYL-2,6-DIHYDRO-1,11-DIOXATETRACEN-6-ONE
More...

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

C10074 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 553.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 206.5±23.6 °C
Index of Refraction: 1.694
Molar Refractivity: 83.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 468.47
ACD/KOC (pH 5.5): 2713.78
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 15.84
ACD/KOC (pH 7.4): 91.74
Polar Surface Area: 96 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 67.9±3.0 dyne/cm
Molar Volume: 218.5±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-012  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  0.1856
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5534 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.61E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.223E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -15.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0263
   Biowin2 (Non-Linear Model)     :   0.9684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2964  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5477
   Biowin6 (MITI Non-Linear Model):   0.2507
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1157
 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):  4.03E-008 Pa (3.02E-010 mm Hg)
  Log Koa (Koawin est  ): 20.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  74.5 
       Octanol/air (Koa) model:  5.46E+007 
   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 = 257.7720 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.876 Min
   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
   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    :  5.391E+004
      Log Koc:  4.732 

 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 = 2.189 (BCF = 154.4)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  7.61E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.39E+014  hours   (5.791E+012 days)
    Half-Life from Model Lake : 1.516E+015  hours   (6.317E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       2.05e-007       0.925        1000       
   Water     8.86            900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  14.3            8.1e+003     0          
     Persistence Time: 2.14e+003 hr

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