ChemSpider 2D Image | 2-[(2-Hydroxy-4-nitrophenyl)carbamoyl]benzoic acid | C14H10N2O6

2-[(2-Hydroxy-4-nitrophenyl)carbamoyl]benzoic acid

  • Molecular FormulaC14H10N2O6
  • Average mass302.239 Da
  • Monoisotopic mass302.053894 Da
  • ChemSpider ID4378795

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

2-[(2-Hydroxy-4-nitrophenyl)carbamoyl]benzoesäure [German] [ACD/IUPAC Name]
2-[(2-Hydroxy-4-nitrophenyl)carbamoyl]benzoic acid [ACD/IUPAC Name]
Acide 2-[(2-hydroxy-4-nitrophényl)carbamoyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(2-hydroxy-4-nitrophenyl)amino]carbonyl]- [ACD/Index Name]
2-({2-hydroxy-4-nitroanilino}carbonyl)benzoic acid
2-[(2-hydroxy-4-nitroanilino)carbonyl]benzoic acid
2-[N-(2-hydroxy-4-nitrophenyl)carbamoyl]benzoic acid
2-{[(2-hydroxy-4-nitrophenyl)amino]carbonyl}benzoic acid
300383-61-3 [RN]
MFCD00404095
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1700/0072408 [DBID]
AN-329/40157542 [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: 460.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 232.6±28.7 °C
    Index of Refraction: 1.729
    Molar Refractivity: 76.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 0.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.92
    ACD/LogD (pH 7.4): -0.72
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 132 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 84.6±3.0 dyne/cm
    Molar Volume: 191.1±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-013  (Modified Grain method)
    Subcooled liquid VP: 1.34E-010 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):  23.28
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2179.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.194E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -18.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8014
   Biowin2 (Non-Linear Model)     :   0.9030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4517  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2507
   Biowin6 (MITI Non-Linear Model):   0.0190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2676
 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):  1.79E-008 Pa (1.34E-010 mm Hg)
  Log Koa (Koawin est  ): 21.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  168 
       Octanol/air (Koa) model:  8.79E+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 =   2.6683 E-12 cm3/molecule-sec
      Half-Life =     4.009 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.103 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    :  61.89
      Log Koc:  1.792 

 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: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.008E+017  hours   (4.199E+015 days)
    Half-Life from Model Lake : 1.099E+018  hours   (4.581E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       7.94e-010       96.2         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.411           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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