ChemSpider 2D Image | 2-{[3-(3,4-Dimethylphenoxy)phenyl]carbamoyl}-5-nitrobenzoic acid | C22H18N2O6

2-{[3-(3,4-Dimethylphenoxy)phenyl]carbamoyl}-5-nitrobenzoic acid

  • Molecular FormulaC22H18N2O6
  • Average mass406.388 Da
  • Monoisotopic mass406.116486 Da
  • ChemSpider ID2965016

More details:

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

2-{[3-(3,4-Dimethylphenoxy)phenyl]carbamoyl}-5-nitrobenzoesäure [German] [ACD/IUPAC Name]
2-{[3-(3,4-Dimethylphenoxy)phenyl]carbamoyl}-5-nitrobenzoic acid [ACD/IUPAC Name]
Acide 2-{[3-(3,4-diméthylphénoxy)phényl]carbamoyl}-5-nitrobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[[3-(3,4-dimethylphenoxy)phenyl]amino]carbonyl]-5-nitro- [ACD/Index Name]
2-((3-(3,4-dimethylphenoxy)phenyl)carbamoyl)-5-nitrobenzoic acid
2-({[3-(3,4-dimethylphenoxy)phenyl]amino}carbonyl)-5-nitrobenzoic acid
2-[[3-(3,4-dimethylphenoxy)phenyl]carbamoyl]-5-nitrobenzoic acid
412965-90-3 [RN]
N-[3-(3,4-Dimethyl-phenoxy)-phenyl]-5-nitro-phthalamic acid

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

CBDivE_014816 [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: 549.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.2±3.0 kJ/mol
    Flash Point: 286.0±30.1 °C
    Index of Refraction: 1.669
    Molar Refractivity: 110.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.26
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 9.85
    ACD/KOC (pH 5.5): 32.51
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 2.91
    ACD/KOC (pH 7.4): 9.59
    Polar Surface Area: 121 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 62.3±3.0 dyne/cm
    Molar Volume: 295.8±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-014  (Modified Grain method)
    Subcooled liquid VP: 8.38E-012 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):  0.04067
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.071984 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 :   2.58E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.867E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -15.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8773
   Biowin2 (Non-Linear Model)     :   0.9625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9573  (months      )
   Biowin4 (Primary Survey Model) :   3.3063  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1794
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2001
 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):  1.12E-009 Pa (8.38E-012 mm Hg)
  Log Koa (Koawin est  ): 21.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E+003 
       Octanol/air (Koa) model:  3.78E+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 =  47.9136 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1556
      Log Koc:  3.192 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.575E+014  hours   (1.906E+013 days)
    Half-Life from Model Lake : 4.991E+015  hours   (2.079E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  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       1.93e-006       5.36         1000       
   Water     5.29            1.44e+003    1000       
   Soil      69.4            2.88e+003    1000       
   Sediment  25.3            1.3e+004     0          
     Persistence Time: 3.79e+003 hr

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