ChemSpider 2D Image | Norstictic acid | C18H12O9

Norstictic acid

  • Molecular FormulaC18H12O9
  • Average mass372.283 Da
  • Monoisotopic mass372.048126 Da
  • ChemSpider ID4528081

More details:






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

1,3-Dihydro-1,4,10-trihydroxy-5,8-dimethyl-3,7-dioxo-7H-isobenzofuro(4,5-b)(1,4)benzodioxepin-11-carboxaldehyde
1,4,10-Trihydroxy-5,8-dimethyl-3,7-dioxo-1,3-dihydro-7H-2,6,12-trioxabenzo[5,6]cyclohepta[1,2-e]inden-11-carbaldehyd [German] [ACD/IUPAC Name]
1,4,10-Trihydroxy-5,8-dimethyl-3,7-dioxo-1,3-dihydro-7H-2,6,12-trioxabenzo[5,6]cyclohepta[1,2-e]indene-11-carbaldehyde [ACD/IUPAC Name]
1,4,10-Trihydroxy-5,8-diméthyl-3,7-dioxo-1,3-dihydro-7H-2,6,12-trioxabenzo[5,6]cyclohepta[1,2-e]indène-11-carbaldéhyde [French] [ACD/IUPAC Name]
7H-2,6,12-Trioxabenzo[5,6]cyclohept[1,2-e]indene-11-carboxaldehyde, 1,3-dihydro-1,4,10-trihydroxy-5,8-dimethyl-3,7-dioxo- [ACD/Index Name]
7H-Isobenzofuro(4,5-b)(1,4)benzodioxepin-11-carboxaldehyde, 1,3-dihydro-1,4,10-trihydroxy-5,8-dimethyl-3,7-dioxo-
7H-Isobenzofuro[4,5-b][1,4]benzodioxepin-11-carboxaldehyde, 1,3-dihydro-1,4,10-trihydroxy-5,8-dimethyl-3,7-dioxo-
Bryopogonic acid
Norstictic acid [Wiki]
10.1124/mol.112.084152

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

KBio2_000950 [DBID]
KBio2_003518 [DBID]
KBio2_006086 [DBID]
KBio3_001409 [DBID]
KBioGR_002126 [DBID]
KBioSS_000950 [DBID]
SPBio_000061 [DBID]
Spectrum_000470 [DBID]
Spectrum2_000171 [DBID]
Spectrum3_000235 [DBID]
More...

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

Density: 1.7±0.1 g/cm3
Boiling Point: 764.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.8±3.0 kJ/mol
Flash Point: 283.7±26.4 °C
Index of Refraction: 1.747
Molar Refractivity: 88.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 31.35
ACD/KOC (pH 5.5): 381.89
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 1.71
ACD/KOC (pH 7.4): 20.77
Polar Surface Area: 140 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 91.8±3.0 dyne/cm
Molar Volume: 217.1±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-017  (Modified Grain method)
    Subcooled liquid VP: 8.6E-015 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):  8.089
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3324 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Esters
       Phenols
       Benzyl Alcohols
       Salicylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.539E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -15.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.8349
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7441  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1141  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2696
   Biowin6 (MITI Non-Linear Model):   0.9762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9687
 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):  1.15E-012 Pa (8.6E-015 mm Hg)
  Log Koa (Koawin est  ): 18.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E+006 
       Octanol/air (Koa) model:  1.66E+006 
   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 = 181.5568 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.707 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    :  117.2
      Log Koc:  2.069 

 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 = 1.760 (BCF = 57.58)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.972E+014  hours   (8.215E+012 days)
    Half-Life from Model Lake : 2.151E+015  hours   (8.961E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.00763         1.41         1000       
   Water     13              900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.466           8.1e+003     0          
     Persistence Time: 1.66e+003 hr




                    

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