ChemSpider 2D Image | 3-{[(Ethoxycarbonyl)amino]methyl}-4-hydroxybenzoic acid | C11H13NO5

3-{[(Ethoxycarbonyl)amino]methyl}-4-hydroxybenzoic acid

  • Molecular FormulaC11H13NO5
  • Average mass239.225 Da
  • Monoisotopic mass239.079376 Da
  • ChemSpider ID1243901

More details:

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

3-{[(Ethoxycarbonyl)amino]methyl}-4-hydroxybenzoesäure [German] [ACD/IUPAC Name]
3-{[(Ethoxycarbonyl)amino]methyl}-4-hydroxybenzoic acid [ACD/IUPAC Name]
Acide 3-{[(éthoxycarbonyl)amino]méthyl}-4-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[(ethoxycarbonyl)amino]methyl]-4-hydroxy- [ACD/Index Name]
3-(((Ethoxycarbonyl)amino)methyl)-4-hydroxybenzoic acid
3-([(Ethoxycarbonyl)amino]methyl)-4-hydroxybenzoic acid
3-(Ethoxycarbonylamino-methyl)-4-hydroxy-benzoic acid
3-[(ethoxycarbonylamino)methyl]-4-hydroxybenzoic acid
727673-75-8 [RN]
AC1LTN3D
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3764/0159670 [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: 486.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 247.9±28.7 °C
    Index of Refraction: 1.578
    Molar Refractivity: 59.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.40
    ACD/LogD (pH 5.5): 0.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.30
    ACD/LogD (pH 7.4): -1.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 96 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 178.5±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.27E-008  (Modified Grain method)
    Subcooled liquid VP: 1.97E-006 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):  4837
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2408.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.731E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -15.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0059
   Biowin2 (Non-Linear Model)     :   0.9811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7680  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7437  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4169
   Biowin6 (MITI Non-Linear Model):   0.4149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8352
 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):  0.000263 Pa (1.97E-006 mm Hg)
  Log Koa (Koawin est  ): 16.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0114 
       Octanol/air (Koa) model:  1.12E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.292 
       Mackay model           :  0.477 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0497 E-12 cm3/molecule-sec
      Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.271 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.385 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  99.69
      Log Koc:  1.999 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.059E-005  L/mol-sec
  Kb Half-Life at pH 8:    1066.577  years  
  Kb Half-Life at pH 7: 1.067E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.644E+013  hours   (1.935E+012 days)
    Half-Life from Model Lake : 5.066E+014  hours   (2.111E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       6.13e-010       8.54         1000       
   Water     28.3            360          1000       
   Soil      71.6            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 659 hr

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