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ChemSpider 2D Image | Ethyl N-(diphenylmethylene)glycinate | C17H17NO2

Ethyl N-(diphenylmethylene)glycinate

  • Molecular FormulaC17H17NO2
  • Average mass267.322 Da
  • Monoisotopic mass267.125916 Da
  • ChemSpider ID282865

More details:

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

1979922 [Beilstein]
2OV1NUYR&R [WLN]
69555-14-2 [RN]
Diphenylmethyleneglycine ethyl ester
Ethyl [(diphenylmethylene)amino]acetate
Ethyl N-(diphenylmethylene)glycinate [ACD/IUPAC Name]
Ethyl N-(diphenylmethylidene)glycinate
Ethyl N-benzhydrylideneglycinate
Ethyl-N-(diphenylmethylen)glycinat [German] [ACD/IUPAC Name]
Glycine, N-(diphenylmethylene)-, ethyl ester [ACD/Index Name]
More...

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

222542_SIAL [DBID]
43121_FLUKA [DBID]
CCRIS 4693 [DBID]
NSC263808 [DBID]
TimTec1_000215 [DBID]
ZINC00055052 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 357.9±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 138.0±20.1 °C
Index of Refraction: 1.542
Molar Refractivity: 80.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 224.48
ACD/KOC (pH 5.5): 1676.95
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 224.60
ACD/KOC (pH 7.4): 1677.81
Polar Surface Area: 39 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 38.1±7.0 dyne/cm
Molar Volume: 256.9±7.0 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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-005  (Modified Grain method)
    Subcooled liquid VP: 4.79E-005 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):  10.6
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23255 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.418E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -4.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0506
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7926  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7008  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4420
   Biowin6 (MITI Non-Linear Model):   0.3394
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4624
 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):  0.00639 Pa (4.79E-005 mm Hg)
  Log Koa (Koawin est  ): 7.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00047 
       Octanol/air (Koa) model:  1.95E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0167 
       Mackay model           :  0.0362 
       Octanol/air (Koa) model:  0.00156 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5427 E-12 cm3/molecule-sec
      Half-Life =     1.015 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.174 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.389E+004
      Log Koc:  4.530 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.741E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.973  days   
  Kb Half-Life at pH 7:     139.728  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.232 (BCF = 170.5)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      482.7  hours   (20.11 days)
    Half-Life from Model Lake :       5403  hours   (225.1 days)

 Removal In Wastewater Treatment:
    Total removal:              22.28  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.93  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.68            24.4         1000       
   Water     23.3            360          1000       
   Soil      73              720          1000       
   Sediment  1.98            3.24e+003    0          
     Persistence Time: 492 hr

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