ChemSpider 2D Image | MFCD01708574 | C16H9NO6

MFCD01708574

  • Molecular FormulaC16H9NO6
  • Average mass311.246 Da
  • Monoisotopic mass311.042999 Da
  • ChemSpider ID97250

More details:

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

207-499-6 [EINECS]
475-80-9 [RN]
6-Nitrophenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid
6-Nitrophenanthro[3,4-d][1,3]dioxol-5-carbonsäure [German] [ACD/IUPAC Name]
6-Nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid [ACD/IUPAC Name]
7-Hydroxyaristolochic acid A
Acide 6-nitrophénanthro[3,4-d][1,3]dioxole-5-carboxylique [French] [ACD/IUPAC Name]
Aristolochic acid B
Aristolochic acid II
MFCD01708574
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BB72D5PU2Y [DBID]
BRN 0329754 [DBID]
CCRIS 6497 [DBID]
UNII:BB72D5PU2Y [DBID]
UNII-BB72D5PU2Y [DBID]
  • Miscellaneous

    • Chemical Class:

      An aristolochic acid that is phenanthrene-1-carboxylic acid substituted by a methylenedioxy group at the 3,4 positions and by a nitro group at position 10. ChEBI CHEBI:194149

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

Density: 1.6±0.1 g/cm3
Boiling Point: 592.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 311.9±30.1 °C
Index of Refraction: 1.787
Molar Refractivity: 81.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 1.30
ACD/KOC (pH 5.5): 8.61
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.69
Polar Surface Area: 102 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 85.7±3.0 dyne/cm
Molar Volume: 193.2±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-010  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  0.1039
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039115 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 :   4.74E-015  atm-m3/mole
   Group Method:   2.39E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.415E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -12.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7350
   Biowin2 (Non-Linear Model)     :   0.9525
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3134  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4523  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4350
   Biowin6 (MITI Non-Linear Model):   0.0565
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5510
 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):  1.73E-006 Pa (1.3E-008 mm Hg)
  Log Koa (Koawin est  ): 16.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73 
       Octanol/air (Koa) model:  1.63E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8268 E-12 cm3/molecule-sec
      Half-Life =     1.567 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.801 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  697.1
      Log Koc:  2.843 

 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: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.322E+007  hours   (1.801E+006 days)
    Half-Life from Model Lake : 4.715E+008  hours   (1.964E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.0162          37.6         1000       
   Water     10.9            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  3.32            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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