ChemSpider 2D Image | 4-Methoxy-2-nitrobenzoic acid | C8H7NO5

4-Methoxy-2-nitrobenzoic acid

  • Molecular FormulaC8H7NO5
  • Average mass197.145 Da
  • Monoisotopic mass197.032425 Da
  • ChemSpider ID254608

More details:

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

2-Nitro-p-anisic acid
33844-21-2 [RN]
4-Methoxy-2-nitrobenzoesäure [German] [ACD/IUPAC Name]
4-Methoxy-2-nitrobenzoic acid [ACD/IUPAC Name]
Acide 4-méthoxy-2-nitrobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-methoxy-2-nitro- [ACD/Index Name]
MFCD04972109 [MDL number]
WNR BVQ EO1 [WLN]
[33844-21-2] [RN]
[784-71-4] [RN]
More...

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

638722_ALDRICH [DBID]
AE-641/00419029 [DBID]
AIDS019409 [DBID]
AIDS-019409 [DBID]
CCRIS 4693 [DBID]
NSC149936 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 372.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 179.3±23.7 °C
Index of Refraction: 1.588
Molar Refractivity: 46.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): -0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 137.8±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000145 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):  1106
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2064.5 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 :   2.53E-011  atm-m3/mole
   Group Method:   3.08E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.119E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -8.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6574
   Biowin2 (Non-Linear Model)     :   0.9146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6237  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5398  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5353
   Biowin6 (MITI Non-Linear Model):   0.1944
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6997
 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):  0.0193 Pa (0.000145 mm Hg)
  Log Koa (Koawin est  ): 10.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000155 
       Octanol/air (Koa) model:  0.00638 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00557 
       Mackay model           :  0.0123 
       Octanol/air (Koa) model:  0.338 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0453 E-12 cm3/molecule-sec
      Half-Life =     5.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    62.754 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00892 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.14
      Log Koc:  1.084 

 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: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.669E+006  hours   (1.112E+005 days)
    Half-Life from Model Lake : 2.912E+007  hours   (1.213E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.00363         125          1000       
   Water     34.2            900          1000       
   Soil      65.7            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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