ChemSpider 2D Image | Norsolorinic acid | C20H18O7

Norsolorinic acid

  • Molecular FormulaC20H18O7
  • Average mass370.353 Da
  • Monoisotopic mass370.105255 Da
  • ChemSpider ID23449

More details:

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

10254-99-6 [RN]
2-Hexanoyl-1,3,6,8-tetrahydroxy-9,10-anthrachinon [German] [ACD/IUPAC Name]
2-Hexanoyl-1,3,6,8-tetrahydroxy-9,10-anthraquinone [ACD/IUPAC Name]
2-Hexanoyl-1,3,6,8-tétrahydroxy-9,10-anthraquinone [French] [ACD/IUPAC Name]
2-Hexanoyl-1,3,6,8-tetrahydroxy-anthraquinone
9,10-Anthracenedione, 1,3,6,8-tetrahydroxy-2-(1-oxohexyl)- [ACD/Index Name]
Norsolorinic acid
2-HEXANOYL-1,3,6,8-TETRAHYDROXYANTHRACENE-9,10-DIONE
2-Hexanoyl-1,3,6,8-tetrahydroxyanthraquinone
9,10-Anthracenedione, 1,3,6, 8-tetrahydroxy-2-(1-oxohexyl)-
More...

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

Q1W7A6D0J6 [DBID]
AIDS096443 [DBID]
AIDS-096443 [DBID]
BRN 2065177 [DBID]
NSC 138557 [DBID]
NSC138557 [DBID]
UNII:Q1W7A6D0J6 [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: 584.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 321.5±26.6 °C
Index of Refraction: 1.681
Molar Refractivity: 94.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.21
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 734.23
ACD/KOC (pH 5.5): 1241.28
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 76.2±3.0 dyne/cm
Molar Volume: 250.3±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-015  (Modified Grain method)
    Subcooled liquid VP: 8.43E-013 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):  0.007304
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2714 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.648E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  -15.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1634
   Biowin2 (Non-Linear Model)     :   0.8663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8371  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4432
   Biowin6 (MITI Non-Linear Model):   0.1660
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5963
 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):  1.12E-010 Pa (8.43E-013 mm Hg)
  Log Koa (Koawin est  ): 21.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E+004 
       Octanol/air (Koa) model:  2.16E+009 
   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 = 208.6312 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   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    :  8.31E+004
      Log Koc:  4.920 

 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 = 3.216 (BCF = 1644)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.683E+014  hours   (1.118E+013 days)
    Half-Life from Model Lake : 2.927E+015  hours   (1.219E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              92.79  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.01  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       7.59e-005       1.23         1000       
   Water     5.2             360          1000       
   Soil      47.2            720          1000       
   Sediment  47.6            3.24e+003    0          
     Persistence Time: 1.39e+003 hr

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