ChemSpider 2D Image | herbarin | C16H16O6

herbarin

  • Molecular FormulaC16H16O6
  • Average mass304.295 Da
  • Monoisotopic mass304.094696 Da
  • ChemSpider ID2341664

More details:

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

1H-Naphtho(2,3-c)pyran-5,10-dione, 3,4-dihydro-3-hydroxy-7,9-dimethoxy-3-methyl-
1H-Naphtho[2,3-c]pyran-5,10-dione, 3,4-dihydro-3-hydroxy-7,9-dimethoxy-3-methyl- [ACD/Index Name]
36379-67-6 [RN]
3-Hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5,10-dion [German] [ACD/IUPAC Name]
3-Hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione [ACD/IUPAC Name]
3-Hydroxy-7,9-diméthoxy-3-méthyl-3,4-dihydro-1H-benzo[g]isochromène-5,10-dione [French] [ACD/IUPAC Name]
herbarin
36291-22-2 [RN]
3-HYDROXY-7,9-DIMETHOXY-3-METHYL-1H,3H,4H,5H,10H-NAPHTHO[2,3-C]PYRAN-5,10-DIONE
3-HYDROXY-7,9-DIMETHOXY-3-METHYL-1H,4H-NAPHTHO[2,3-C]PYRAN-5,10-DIONE
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 548.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 206.8±23.6 °C
Index of Refraction: 1.606
Molar Refractivity: 75.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.68
ACD/KOC (pH 5.5): 226.35
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.68
ACD/KOC (pH 7.4): 226.34
Polar Surface Area: 82 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 58.6±5.0 dyne/cm
Molar Volume: 218.6±5.0 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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-010  (Modified Grain method)
    Subcooled liquid VP: 9.23E-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):  1436
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2190.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.298E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -15.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3489
   Biowin2 (Non-Linear Model)     :   0.0534
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1447  (months      )
   Biowin4 (Primary Survey Model) :   3.3553  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5590
   Biowin6 (MITI Non-Linear Model):   0.2925
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8528
 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):  1.23E-006 Pa (9.23E-009 mm Hg)
  Log Koa (Koawin est  ): 17.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44 
       Octanol/air (Koa) model:  6.47E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.8421 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.108 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.992 (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 = -0.262 (BCF = 0.5465)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.409E+014  hours   (1.004E+013 days)
    Half-Life from Model Lake : 2.628E+015  hours   (1.095E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       4.37e-009       1.39         1000       
   Water     31              1.44e+003    1000       
   Soil      68.9            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.6e+003 hr

Click to predict properties on the Chemicalize site


Advertisement