ChemSpider 2D Image | 4-{[(2-Carboxyethyl)amino]methyl}benzoic acid | C11H13NO4

4-{[(2-Carboxyethyl)amino]methyl}benzoic acid

  • Molecular FormulaC11H13NO4
  • Average mass223.225 Da
  • Monoisotopic mass223.084457 Da
  • ChemSpider ID3668405

More details:

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

4-[(2-Carboxy-ethylamino)-methyl]-benzoic acid
4-{[(2-Carboxyethyl)amino]methyl}benzoesäure [German] [ACD/IUPAC Name]
4-{[(2-Carboxyethyl)amino]methyl}benzoic acid [ACD/IUPAC Name]
Acide 4-{[(2-carboxyéthyl)amino]méthyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(2-carboxyethyl)amino]methyl]- [ACD/Index Name]
1024054-71-4 [RN]
4-(((2-Carboxyethyl)amino)methyl)benzoic acid
4-[(2-carboxyethylamino)methyl]benzoic Acid
AC1NBLOG
AGN-PC-0LBOSW
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 456.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 229.7±25.9 °C
    Index of Refraction: 1.582
    Molar Refractivity: 57.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.00
    ACD/LogD (pH 5.5): -2.39
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.52
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 87 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 59.4±3.0 dyne/cm
    Molar Volume: 171.2±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) =  -2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.16E-010  (Modified Grain method)
    Subcooled liquid VP: 8.02E-007 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):  1.549e+004
       log Kow used: -2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.358E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.04  (KowWin est)
  Log Kaw used:  -13.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0447
   Biowin2 (Non-Linear Model)     :   0.9823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1828  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9623  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7155
   Biowin6 (MITI Non-Linear Model):   0.6436
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1286
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000107 Pa (8.02E-007 mm Hg)
  Log Koa (Koawin est  ): 11.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0281 
       Octanol/air (Koa) model:  0.205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.503 
       Mackay model           :  0.692 
       Octanol/air (Koa) model:  0.943 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.0658 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.598 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  457.9
      Log Koc:  2.661 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -2.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.276E+012  hours   (1.365E+011 days)
    Half-Life from Model Lake : 3.574E+013  hours   (1.489E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.19e-008       2.98         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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