ChemSpider 2D Image | Ethyl N-benzylglycinate | C11H15NO2

Ethyl N-benzylglycinate

  • Molecular FormulaC11H15NO2
  • Average mass193.242 Da
  • Monoisotopic mass193.110275 Da
  • ChemSpider ID73021

More details:






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

229-218-6 [EINECS]
6436-90-4 [RN]
Ethyl (benzylamino)acetate
Ethyl N-benzylglycinate [ACD/IUPAC Name]
Ethyl-N-benzylglycinat [German] [ACD/IUPAC Name]
Glycine, N-(phenylmethyl)-, ethyl ester [ACD/Index Name]
N-Benzylglycinate d'éthyle [French] [ACD/IUPAC Name]
N-Benzylglycine ethyl ester
([1-PHENYL-METH-(E)-YLIDENE]-AMINO)-ACETIC ACID ETHYL ESTER
(6-Methoxy-2-pyridinyl)-methylcarbamothioic Acid; O-(5,6,7,8-Tetrahydro-2-naphthyl) N-(6-Methoxy-2-pyridyl)-N-methylthiocarbamate; Piritetrate, M-732, Zefnart; O-(5,6,7,8-Tetrahydro-2-naphthalenyl) Ester;
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00009174 [DBID]
13430_FLUKA [DBID]
AI3-06524 [DBID]
B22704_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD00144850 [DBID]
NSC50489 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 277.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.6±3.0 kJ/mol
Flash Point: 121.3±22.6 °C
Index of Refraction: 1.510
Molar Refractivity: 55.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.54
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 11.43
ACD/KOC (pH 7.4): 185.73
Polar Surface Area: 38 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 184.1±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00242  (Modified Grain method)
    Subcooled liquid VP: 0.00477 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):  2.214e+004
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12450 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 :   8.47E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.779E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -5.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1116
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9588  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8461  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5989
   Biowin6 (MITI Non-Linear Model):   0.6137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8913
 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):  0.636 Pa (0.00477 mm Hg)
  Log Koa (Koawin est  ): 7.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.72E-006 
       Octanol/air (Koa) model:  2.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00017 
       Mackay model           :  0.000377 
       Octanol/air (Koa) model:  0.000211 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.8857 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  496
      Log Koc:  2.696 

 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 = 0.507 (BCF = 3.21)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9611  hours   (400.4 days)
    Half-Life from Model Lake :  1.05E+005  hours   (4373 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  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       0.319           3.17         1000       
   Water     35.8            360          1000       
   Soil      63.8            720          1000       
   Sediment  0.0884          3.24e+003    0          
     Persistence Time: 419 hr




                    

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