ChemSpider 2D Image | Aristolochic acid | C17H11NO7

Aristolochic acid

  • Molecular FormulaC17H11NO7
  • Average mass341.272 Da
  • Monoisotopic mass341.053558 Da
  • ChemSpider ID2149

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

Aristolochic acid [Wiki]
8-Methoxy-6-nitrophenanthro[3,4-d][1,3]dioxol-5-carbonsäure [German] [ACD/IUPAC Name]
8-Methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid [ACD/IUPAC Name]
8-Methoxy-6-nitrophenanthro[3,4-d]-1,3-dioxole-5-carboxylic Acid
Acide 8-méthoxy-6-nitrophénanthro[3,4-d][1,3]dioxole-5-carboxylique [French] [ACD/IUPAC Name]
Phenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid, 8-methoxy-6-nitro- [ACD/Index Name]
[313-67-7]
132388-64-8 [RN]
206-238-3 [EINECS]
3,4-Methylenedioxy-8-methoxy-10-nitro-1-phenanthrenecarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:2825 [DBID]
A5512_SIGMA [DBID]
AIDS002224 [DBID]
AIDS-002224 [DBID]
Bio1_000418 [DBID]
Bio1_000907 [DBID]
Bio1_001396 [DBID]
Bio2_000160 [DBID]
Bio2_000640 [DBID]
BRN 0345159 [DBID]
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 615.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 326.0±31.5 °C
Index of Refraction: 1.747
Molar Refractivity: 88.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 1.18
ACD/KOC (pH 5.5): 8.03
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.59
Polar Surface Area: 111 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 77.5±3.0 dyne/cm
Molar Volume: 217.2±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-011  (Modified Grain method)
    Subcooled liquid VP: 3.24E-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):  0.05875
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020181 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 :   2.80E-016  atm-m3/mole
   Group Method:   1.94E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.567E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -13.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8526
   Biowin2 (Non-Linear Model)     :   0.9920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1889  (months      )
   Biowin4 (Primary Survey Model) :   3.4861  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5331
   Biowin6 (MITI Non-Linear Model):   0.0787
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7449
 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):  4.32E-007 Pa (3.24E-009 mm Hg)
  Log Koa (Koawin est  ): 18.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94 
       Octanol/air (Koa) model:  3.32E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2596 E-12 cm3/molecule-sec
      Half-Life =     0.658 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.894 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2227
      Log Koc:  3.348 

 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: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.575E+007  hours   (2.323E+006 days)
    Half-Life from Model Lake : 6.082E+008  hours   (2.534E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.0309          15.8         1000       
   Water     8.63            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  4.1             1.3e+004     0          
     Persistence Time: 2.8e+003 hr




                    

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