ChemSpider 2D Image | 7,12-Dihydroxy-2-(2-hydroxy-2-butanyl)-5-methyl-9,10-dihydro-4H-naphtho[2,3-h]chromene-4,8,11-trione | C22H20O7

7,12-Dihydroxy-2-(2-hydroxy-2-butanyl)-5-methyl-9,10-dihydro-4H-naphtho[2,3-h]chromene-4,8,11-trione

  • Molecular FormulaC22H20O7
  • Average mass396.390 Da
  • Monoisotopic mass396.120911 Da
  • ChemSpider ID9037479

More details:

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

4H-Anthra[1,2-b]pyran-4,8,11-trione, 9,10-dihydro-7,12-dihydroxy-2-(1-hydroxy-1-methylpropyl)-5-methyl- [ACD/Index Name]
7,12-Dihydroxy-2-(2-hydroxy-2-butanyl)-5-methyl-9,10-dihydro-4H-naphtho[2,3-h]chromen-4,8,11-trion [German] [ACD/IUPAC Name]
7,12-Dihydroxy-2-(2-hydroxy-2-butanyl)-5-methyl-9,10-dihydro-4H-naphtho[2,3-h]chromene-4,8,11-trione [ACD/IUPAC Name]
7,12-Dihydroxy-2-(2-hydroxy-2-butanyl)-5-méthyl-9,10-dihydro-4H-naphto[2,3-h]chromène-4,8,11-trione [French] [ACD/IUPAC Name]
parimycin

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

Density: 1.5±0.1 g/cm3
Boiling Point: 727.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.4±3.0 kJ/mol
Flash Point: 260.1±26.4 °C
Index of Refraction: 1.702
Molar Refractivity: 103.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1636.04
ACD/KOC (pH 5.5): 6873.40
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 388.53
ACD/KOC (pH 7.4): 1632.30
Polar Surface Area: 121 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 76.6±3.0 dyne/cm
Molar Volume: 265.9±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-016  (Modified Grain method)
    Subcooled liquid VP: 4.85E-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):  24.66
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12140 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.305E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -16.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8136
   Biowin2 (Non-Linear Model)     :   0.2574
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0234  (months      )
   Biowin4 (Primary Survey Model) :   3.1437  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4229
   Biowin6 (MITI Non-Linear Model):   0.0893
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2483
 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):  6.47E-012 Pa (4.85E-014 mm Hg)
  Log Koa (Koawin est  ): 20.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64E+005 
       Octanol/air (Koa) model:  1.16E+008 
   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 = 240.6682 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.533 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 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    :  1535
      Log Koc:  3.186 

 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 = 1.351 (BCF = 22.44)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.992E+015  hours   (1.663E+014 days)
    Half-Life from Model Lake : 4.355E+016  hours   (1.815E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       4.67e-005       1.03         1000       
   Water     8.82            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.42            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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