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Search term: MF = 'C_{9}H_{7}NO_{6}'
ChemSpider 2D Image | MFCD04035583 | C9H7NO6

MFCD04035583

  • Molecular FormulaC9H7NO6
  • Average mass225.155 Da
  • Monoisotopic mass225.027344 Da
  • ChemSpider ID11272250

More details:

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

2-(Carboxymethyl)-5-nitrobenzoesäure [German] [ACD/IUPAC Name]
2-(Carboxymethyl)-5-nitrobenzoic acid [ACD/IUPAC Name]
3898-66-6 [RN]
Acide 2-(carboxyméthyl)-5-nitrobenzoïque [French] [ACD/IUPAC Name]
Benzeneacetic acid, 2-carboxy-4-nitro- [ACD/Index Name]
MFCD04035583
Nitrohomophthalic acid
2-Carboxymethyl-5-nitro-benzoic acid
4-nitrohomophthalic acid
95%
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 484.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 215.1±14.4 °C
    Index of Refraction: 1.639
    Molar Refractivity: 50.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.11
    ACD/LogD (pH 5.5): -2.54
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 120 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 80.6±3.0 dyne/cm
    Molar Volume: 141.2±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.2E-008  (Modified Grain method)
    Subcooled liquid VP: 2.91E-006 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):  6981
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13790 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 :   3.51E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.480E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -12.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6395
   Biowin2 (Non-Linear Model)     :   0.7202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9096  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7393  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3818
   Biowin6 (MITI Non-Linear Model):   0.0716
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6663
 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):  0.000388 Pa (2.91E-006 mm Hg)
  Log Koa (Koawin est  ): 13.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00773 
       Octanol/air (Koa) model:  10.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.218 
       Mackay model           :  0.382 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8902 E-12 cm3/molecule-sec
      Half-Life =     5.659 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    67.905 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.3 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  152.2
      Log Koc:  2.183 

 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: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.503E+011  hours   (1.043E+010 days)
    Half-Life from Model Lake :  2.73E+012  hours   (1.138E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.09e-007       136          1000       
   Water     36.1            360          1000       
   Soil      63.8            720          1000       
   Sediment  0.0698          3.24e+003    0          
     Persistence Time: 599 hr

    Click to predict properties on the Chemicalize site


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