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ChemSpider 2D Image | aristolic acid | C17H12O5

aristolic acid

  • Molecular FormulaC17H12O5
  • Average mass296.274 Da
  • Monoisotopic mass296.068481 Da
  • ChemSpider ID106694

More details:

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

35142-05-3 [RN]
8-Methoxyphenanthro[3,4-d][1,3]dioxol-5-carbonsäure [German] [ACD/IUPAC Name]
8-Methoxyphenanthro[3,4-d][1,3]dioxole-5-carboxylic acid [ACD/IUPAC Name]
Acide 8-méthoxyphénanthro[3,4-d][1,3]dioxole-5-carboxylique [French] [ACD/IUPAC Name]
aristolic acid
Phenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid, 8-methoxy- [ACD/Index Name]
3615-48-3 [RN]
6-methoxy-14,16-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13(17)-heptaene-11-carboxylic acid
8-methoxy-5-naphtho[2,1-g][1,3]benzodioxolecarboxylic acid
8-methoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid
More...

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

0KM5VL3A48 [DBID]
BRN 5979107 [DBID]
CCRIS 1546 [DBID]
UNII:0KM5VL3A48 [DBID]
UNII-0KM5VL3A48 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 550.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 210.3±23.6 °C
Index of Refraction: 1.727
Molar Refractivity: 81.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 6.24
ACD/KOC (pH 5.5): 40.04
ACD/LogD (pH 7.4): 0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.23
Polar Surface Area: 65 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 67.7±3.0 dyne/cm
Molar Volume: 205.4±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-009  (Modified Grain method)
    Subcooled liquid VP: 8.37E-008 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):  0.186
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.043565 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.10E-014  atm-m3/mole
   Group Method:   2.34E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.264E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -11.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1791
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4579  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6594  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8628
   Biowin6 (MITI Non-Linear Model):   0.7961
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8635
 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-005 Pa (8.37E-008 mm Hg)
  Log Koa (Koawin est  ): 15.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.269 
       Octanol/air (Koa) model:  1.98E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.907 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.2802 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.025 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1892
      Log Koc:  3.277 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.307E+005  hours   (1.794E+004 days)
    Half-Life from Model Lake : 4.698E+006  hours   (1.958E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.0566          2.05         1000       
   Water     14.1            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  7.86            8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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