ChemSpider 2D Image | 5-Acetoxy-2-[(cyclohexylcarbonyl)amino]benzoic acid | C16H19NO5

5-Acetoxy-2-[(cyclohexylcarbonyl)amino]benzoic acid

  • Molecular FormulaC16H19NO5
  • Average mass305.326 Da
  • Monoisotopic mass305.126312 Da
  • ChemSpider ID776371

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

5-Acetoxy-2-[(cyclohexylcarbonyl)amino]benzoesäure [German] [ACD/IUPAC Name]
5-Acetoxy-2-[(cyclohexylcarbonyl)amino]benzoic acid [ACD/IUPAC Name]
5-acetyloxy-2-[[cyclohexyl(oxo)methyl]amino]benzoic acid
Acide 5-acétoxy-2-[(cyclohexylcarbonyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-(acetyloxy)-2-[(cyclohexylcarbonyl)amino]- [ACD/Index Name]
5-(acetyloxy)-2-[(cyclohexylcarbonyl)amino]benzoic acid
5-(ACETYLOXY)-2-CYCLOHEXANEAMIDOBENZOIC ACID
5-Acetoxy-2-(cyclohexanecarbonyl-amino)-benzoic acid
5-acetoxy-2-(cyclohexanecarboxamido)benzoic acid
5-acetyloxy-2-(cyclohexanecarbonylamino)benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000063453 [DBID]
SMR000072113 [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: 537.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.8±3.0 kJ/mol
    Flash Point: 279.1±28.7 °C
    Index of Refraction: 1.593
    Molar Refractivity: 79.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 1.46
    ACD/BCF (pH 5.5): 2.47
    ACD/KOC (pH 5.5): 17.52
    ACD/LogD (pH 7.4): 0.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.56
    Polar Surface Area: 93 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 58.4±3.0 dyne/cm
    Molar Volume: 235.2±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-010  (Modified Grain method)
    Subcooled liquid VP: 2.6E-008 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):  5.79
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  838.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.804E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -12.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1634
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6983  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8494  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7873
   Biowin6 (MITI Non-Linear Model):   0.7153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2208
 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):  3.47E-006 Pa (2.6E-008 mm Hg)
  Log Koa (Koawin est  ): 16.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.865 
       Octanol/air (Koa) model:  1.6E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.3403 E-12 cm3/molecule-sec
      Half-Life =     0.553 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.82
      Log Koc:  1.542 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.576E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.243  days   
  Kb Half-Life at pH 7:      22.433  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.761E+011  hours   (1.567E+010 days)
    Half-Life from Model Lake : 4.103E+012  hours   (1.71E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       9.67e-007       13.3         1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.89            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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