ChemSpider 2D Image | 2-{[4-(3,4-Dimethylphenoxy)phenyl]carbamoyl}benzoic acid | C22H19NO4

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

  • Molecular FormulaC22H19NO4
  • Average mass361.391 Da
  • Monoisotopic mass361.131409 Da
  • ChemSpider ID2109289

More details:






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

2-{[4-(3,4-Dimethylphenoxy)phenyl]carbamoyl}benzoesäure [German] [ACD/IUPAC Name]
2-{[4-(3,4-Dimethylphenoxy)phenyl]carbamoyl}benzoic acid [ACD/IUPAC Name]
Acide 2-{[4-(3,4-diméthylphénoxy)phényl]carbamoyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[[4-(3,4-dimethylphenoxy)phenyl]amino]carbonyl]- [ACD/Index Name]
2-({[4-(3,4-dimethylphenoxy)phenyl]amino}carbonyl)benzoic acid
P09

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

Density: 1.3±0.1 g/cm3
Boiling Point: 485.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 247.4±28.7 °C
Index of Refraction: 1.652
Molar Refractivity: 103.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 19.47
ACD/KOC (pH 5.5): 72.67
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 2.05
ACD/KOC (pH 7.4): 7.65
Polar Surface Area: 76 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 284.0±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.55E-013  (Modified Grain method)
    Subcooled liquid VP: 2.4E-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):  0.1319
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15917 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 :   6.55E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.082E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -13.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2038
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2264  (months      )
   Biowin4 (Primary Survey Model) :   3.4796  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5091
   Biowin6 (MITI Non-Linear Model):   0.2111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0815
 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):  3.2E-008 Pa (2.4E-010 mm Hg)
  Log Koa (Koawin est  ): 18.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  93.8 
       Octanol/air (Koa) model:  2.25E+006 
   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 =  29.4398 E-12 cm3/molecule-sec
      Half-Life =     0.363 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.360 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    :  1349
      Log Koc:  3.130 

 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: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.699E+012  hours   (7.08E+010 days)
    Half-Life from Model Lake : 1.854E+013  hours   (7.724E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       1.37e-005       8.72         1000       
   Water     4.51            1.44e+003    1000       
   Soil      64.3            2.88e+003    1000       
   Sediment  31.2            1.3e+004     0          
     Persistence Time: 4.09e+003 hr




                    

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