ChemSpider 2D Image | 9-Hydroxy-8-methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid | C17H11NO8

9-Hydroxy-8-methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid

  • Molecular FormulaC17H11NO8
  • Average mass357.271 Da
  • Monoisotopic mass357.048462 Da
  • ChemSpider ID1865

More details:






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

9-Hydroxy-8-methoxy-6-nitrophenanthro[3,4-d][1,3]dioxol-5-carbonsäure [German] [ACD/IUPAC Name]
9-Hydroxy-8-methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid [ACD/IUPAC Name]
9-HYDROXY-8-METHOXY-6-NITRO-PHENANTHROL[3,4-D][1,3]DIOXOLE-5-CARBOXYLIC ACID
Acide 9-hydroxy-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, 9-hydroxy-8-methoxy-6-nitro- [ACD/Index Name]
5-hydroxy-6-methoxy-9-nitro-14,16-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-11-carboxylic acid
6NP
79185-75-4 [RN]
7-HYDROXY ARISTOLOCHIC A
7-hydroxy aristolochic acid a
More...

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 663.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 102.6±3.0 kJ/mol
    Flash Point: 355.2±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: 2.47
    ACD/LogD (pH 5.5): 0.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.26
    ACD/LogD (pH 7.4): -0.46
    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) =  3.45
    
     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):  0.2
           log Kow used: 3.45 (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]:  3.526E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.45  (KowWin est)
      Log Kaw used:  -17.923  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.373
          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  ): 21.373
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  603 
           Octanol/air (Koa) model:  5.79E+008 
       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    :  3682
          Log Koc:  3.566 
    
     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: 3.45 (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:              11.94  percent
        Total biodegradation:        0.17  percent
        Total sludge adsorption:    11.77  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       0.000452        5.42         1000       
       Water     9.31            1.44e+003    1000       
       Soil      90              2.88e+003    1000       
       Sediment  0.706           1.3e+004     0          
         Persistence Time: 2.81e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement