ChemSpider 2D Image | 2-{[4-(2-Naphthyloxy)phenyl]carbamoyl}benzoic acid | C24H17NO4

2-{[4-(2-Naphthyloxy)phenyl]carbamoyl}benzoic acid

  • Molecular FormulaC24H17NO4
  • Average mass383.396 Da
  • Monoisotopic mass383.115753 Da
  • ChemSpider ID1024344

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

2-{[4-(2-Naphthyloxy)phenyl]carbamoyl}benzoesäure [German] [ACD/IUPAC Name]
2-{[4-(2-Naphthyloxy)phenyl]carbamoyl}benzoic acid [ACD/IUPAC Name]
2-{[4-(naphthalen-2-yloxy)phenyl]carbamoyl}benzoic acid
Acide 2-{[4-(2-naphtyloxy)phényl]carbamoyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[[4-(2-naphthalenyloxy)phenyl]amino]carbonyl]- [ACD/Index Name]
186891-13-4 [RN]
2-((4-(naphthalen-2-yloxy)phenyl)carbamoyl)benzoic acid
2-({[4-(2-naphthyloxy)phenyl]amino}carbonyl)benzoic acid
2-[(4-naphthalen-2-yloxyphenyl)carbamoyl]benzoic acid
2-{[4-(2-Naphthyloxy)anilino]carbonyl}
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/12271006 [DBID]
EU-0070003 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 539.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 279.9±25.9 °C
    Index of Refraction: 1.714
    Molar Refractivity: 112.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.00
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 39.17
    ACD/KOC (pH 5.5): 119.59
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 4.15
    ACD/KOC (pH 7.4): 12.68
    Polar Surface Area: 76 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 62.9±3.0 dyne/cm
    Molar Volume: 285.5±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-014  (Modified Grain method)
    Subcooled liquid VP: 1.36E-011 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):  0.08244
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033622 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 :   5.25E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.573E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -14.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0839
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3274  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5849  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3936
   Biowin6 (MITI Non-Linear Model):   0.1103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7197
 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):  1.81E-009 Pa (1.36E-011 mm Hg)
  Log Koa (Koawin est  ): 20.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+003 
       Octanol/air (Koa) model:  3.37E+007 
   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 =  67.9286 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.890 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    :  5596
      Log Koc:  3.748 

 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: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.25E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.184E+013  hours   (9.099E+011 days)
    Half-Life from Model Lake : 2.382E+014  hours   (9.926E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       3.3e-005        3.78         1000       
   Water     5.61            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  33.9            8.1e+003     0          
     Persistence Time: 2.72e+003 hr

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