ChemSpider 2D Image | 3-(2-Nitrophenoxy)benzoic acid | C13H9NO5

3-(2-Nitrophenoxy)benzoic acid

  • Molecular FormulaC13H9NO5
  • Average mass259.214 Da
  • Monoisotopic mass259.048065 Da
  • ChemSpider ID602521

More details:






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

3-(2-Nitrophenoxy)benzoesäure [German] [ACD/IUPAC Name]
3-(2-Nitrophenoxy)benzoic acid [ACD/IUPAC Name]
Acide 3-(2-nitrophénoxy)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-(2-nitrophenoxy)- [ACD/Index Name]
1H-INDOLE-3-CARBOXYLICACID, 5-HYDROXY-2,6-DIMETHYL-, ETHYL ESTER
27237-20-3 [RN]
3-(2-Nitro-phenoxy)-benzoic acid
5492-71-7 [RN]
55387-46-7 [RN]
MFCD00690139

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

A1198/0055173 [DBID]
BAS 00391502 [DBID]
MLS000554495 [DBID]
SMR000171396 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 432.4±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.5±3.0 kJ/mol
    Flash Point: 215.3±24.6 °C
    Index of Refraction: 1.637
    Molar Refractivity: 66.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 1.90
    ACD/BCF (pH 5.5): 6.87
    ACD/KOC (pH 5.5): 49.43
    ACD/LogD (pH 7.4): 0.49
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.93
    Polar Surface Area: 92 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 61.3±3.0 dyne/cm
    Molar Volume: 184.4±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) =  2.91
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  420.82  (Adapted Stein & Brown method)
        Melting Pt (deg C):  175.61  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.07E-008  (Modified Grain method)
        Subcooled liquid VP: 2.58E-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):  28.08
           log Kow used: 2.91 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  9.9888 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 :   9.36E-012  atm-m3/mole
       Group Method:   1.99E-011  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  8.588E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.91  (KowWin est)
      Log Kaw used:  -9.417  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.327
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6279
       Biowin2 (Non-Linear Model)     :   0.8161
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4865  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4502  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3913
       Biowin6 (MITI Non-Linear Model):   0.0671
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3022
     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):  0.000344 Pa (2.58E-006 mm Hg)
      Log Koa (Koawin est  ): 12.327
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00872 
           Octanol/air (Koa) model:  0.521 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.24 
           Mackay model           :  0.411 
           Octanol/air (Koa) model:  0.977 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   2.1518 E-12 cm3/molecule-sec
          Half-Life =     4.971 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    59.648 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.325 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  264.8
          Log Koc:  2.423 
    
     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: 2.91 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.99E-011 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 4.737E+007  hours   (1.974E+006 days)
        Half-Life from Model Lake : 5.168E+008  hours   (2.153E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.99  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     4.88  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       0.000218        119          1000       
       Water     13.2            900          1000       
       Soil      86.5            1.8e+003     1000       
       Sediment  0.247           8.1e+003     0          
         Persistence Time: 1.76e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement