ChemSpider 2D Image | Aristolochic acid D | C17H11NO8

Aristolochic acid D

  • Molecular FormulaC17H11NO8
  • Average mass357.271 Da
  • Monoisotopic mass357.048462 Da
  • ChemSpider ID141622

More details:

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

10-hydroxy-8-methoxy-6-nitro-2H-phenanthro[3,4-d][1,3]dioxole-5-carboxylic acid
10-Hydroxy-8-methoxy-6-nitrophenanthro[3,4-d][1,3]dioxol-5-carbonsäure [German] [ACD/IUPAC Name]
10-Hydroxy-8-methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid [ACD/IUPAC Name]
17413-38-6 [RN]
Acide 10-hydroxy-8-méthoxy-6-nitrophénanthro[3,4-d][1,3]dioxole-5-carboxylique [French] [ACD/IUPAC Name]
Aristolochic acid D
Phenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid, 10-hydroxy-8-methoxy-6-nitro- [ACD/Index Name]
10-hydroxy-8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid
10-Hydroxy-8-methoxy-6-nitrophenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid
1261395-75-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 2995 [DBID]
  • Miscellaneous

    • Chemical Class:

      An aristolochic acid that is phenanthrene-1-carboxylic acid substituted by a methylenedioxy group at the 3,4 positions, by an hydroxy group at position 6, by a methoxy group at position 8, and by a ni tro group at position 10. ChEBI CHEBI:194152

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

Density: 1.7±0.1 g/cm3
Boiling Point: 689.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.1±3.0 kJ/mol
Flash Point: 370.8±31.5 °C
Index of Refraction: 1.776
Molar Refractivity: 90.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.66
ACD/LogD (pH 7.4): -0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 131 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 87.5±3.0 dyne/cm
Molar Volume: 215.6±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-013  (Modified Grain method)
    Subcooled liquid VP: 3.73E-011 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):  0.4597
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60055 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-020  atm-m3/mole
   Group Method:   2.39E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.534E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -17.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9608
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2099  (months      )
   Biowin4 (Primary Survey Model) :   3.5027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5415
   Biowin6 (MITI Non-Linear Model):   0.0722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9211
 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):  4.97E-009 Pa (3.73E-011 mm Hg)
  Log Koa (Koawin est  ): 21.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  603 
       Octanol/air (Koa) model:  1.05E+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 =  47.3183 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.713 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    :  3607
      Log Koc:  3.557 

 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: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  4.63E+011  hours   (1.929E+010 days)
    Half-Life from Model Lake : 5.051E+012  hours   (2.105E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.000444        5.42         1000       
   Water     8.88            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.3             1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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