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ChemSpider 2D Image | Ethyl N-(4-methoxybenzyl)glycinate | C12H17NO3

Ethyl N-(4-methoxybenzyl)glycinate

  • Molecular FormulaC12H17NO3
  • Average mass223.268 Da
  • Monoisotopic mass223.120850 Da
  • ChemSpider ID9910919

More details:

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

60857-16-1 [RN]
Ethyl [(4-methoxybenzyl)amino]acetate
Ethyl 2-[(4-methoxybenzyl)amino]acetate
Ethyl N-(4-methoxybenzyl)glycinate [ACD/IUPAC Name]
Ethyl-N-(4-methoxybenzyl)glycinat [German] [ACD/IUPAC Name]
Glycine, N-[(4-methoxyphenyl)methyl]-, ethyl ester [ACD/Index Name]
MFCD11151999 [MDL number]
N-(4-Méthoxybenzyl)glycinate d'éthyle [French] [ACD/IUPAC Name]
N-[(4-methoxyphenyl)methyl]Glycine ethyl ester
[60857-16-1] [RN]
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties

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

Density: 1.1±0.1 g/cm3
Boiling Point: 320.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 147.5±23.7 °C
Index of Refraction: 1.505
Molar Refractivity: 61.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.14
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 7.77
ACD/KOC (pH 7.4): 130.23
Polar Surface Area: 48 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 208.1±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000236  (Modified Grain method)
    Subcooled liquid VP: 0.000967 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):  1.319e+004
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6768.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.256E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -6.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1012
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8123  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8750  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6970
   Biowin6 (MITI Non-Linear Model):   0.6938
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8670
 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):  0.129 Pa (0.000967 mm Hg)
  Log Koa (Koawin est  ): 8.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E-005 
       Octanol/air (Koa) model:  5.36E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00084 
       Mackay model           :  0.00186 
       Octanol/air (Koa) model:  0.00427 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.0689 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  353.1
      Log Koc:  2.548 

 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 = 0.569 (BCF = 3.705)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.746E+005  hours   (7276 days)
    Half-Life from Model Lake : 1.905E+006  hours   (7.938E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.0756          2.49         1000       
   Water     29.4            360          1000       
   Soil      70.4            720          1000       
   Sediment  0.0765          3.24e+003    0          
     Persistence Time: 569 hr

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