ChemSpider 2D Image | Ethyl N-(4-iodo-2-methylphenyl)glycinate | C11H14INO2

Ethyl N-(4-iodo-2-methylphenyl)glycinate

  • Molecular FormulaC11H14INO2
  • Average mass319.139 Da
  • Monoisotopic mass319.006927 Da
  • ChemSpider ID681572

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

415715-69-4 [RN]
ethyl 2-[(4-iodo-2-methylphenyl)amino]acetate
Ethyl N-(4-iodo-2-methylphenyl)glycinate [ACD/IUPAC Name]
Ethyl-N-(4-iod-2-methylphenyl)glycinat [German] [ACD/IUPAC Name]
Glycine, N-(4-iodo-2-methylphenyl)-, ethyl ester [ACD/Index Name]
N-(4-Iodo-2-méthylphényl)glycinate d'éthyle [French] [ACD/IUPAC Name]
(4-Iodo-2-methylphenylamino)acetic acid ethyl ester
(4-Iodo-2-methyl-phenylamino)-acetic acid ethyl ester
Ethyl [(4-iodo-2-methylphenyl)amino]acetate
Ethyl [(4-iodo-2-methylphenyl)amino]acetate (Ph(2-Me,4-I)-Gly-OEt)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00455150 [DBID]
ZINC00272305 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 354.0±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.9±3.0 kJ/mol
    Flash Point: 167.9±25.1 °C
    Index of Refraction: 1.608
    Molar Refractivity: 69.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 109.25
    ACD/KOC (pH 5.5): 1001.62
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 109.25
    ACD/KOC (pH 7.4): 1001.67
    Polar Surface Area: 38 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 200.2±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000213 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):  12.56
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.274 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.163E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -5.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1679
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3794  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3123  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2699
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0445
 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):  0.0284 Pa (0.000213 mm Hg)
  Log Koa (Koawin est  ): 8.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000106 
       Octanol/air (Koa) model:  0.000209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0038 
       Mackay model           :  0.00838 
       Octanol/air (Koa) model:  0.0164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7639 E-12 cm3/molecule-sec
      Half-Life =     0.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00609 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  160.2
      Log Koc:  2.205 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.548E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.182  days   
  Kb Half-Life at pH 7:      51.818  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.895 (BCF = 78.44)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.552E+004  hours   (646.7 days)
    Half-Life from Model Lake : 1.695E+005  hours   (7061 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.235           11.8         1000       
   Water     15.2            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.811           8.1e+003     0          
     Persistence Time: 1.33e+003 hr

    Click to predict properties on the Chemicalize site


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