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Search term: MF = 'C_{18}H_{19}NO_{4}'

ChemSpider 2D Image | BTEE | C18H19NO4

BTEE

  • Molecular FormulaC18H19NO4
  • Average mass313.348 Da
  • Monoisotopic mass313.131409 Da
  • ChemSpider ID69479
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

222-469-2 [EINECS]
3483-82-7 [RN]
BTEE
Bz-Tyr-OEt; BTEE
Ethyl N-benzoyl-L-tyrosinate [ACD/IUPAC Name]
Ethyl-N-benzoyl-L-tyrosinat [German] [ACD/IUPAC Name]
L-Tyrosine, N-benzoyl-, ethyl ester [ACD/Index Name]
MFCD00002388 [MDL number]
N-Benzoyl-L-tyrosinate d'éthyle [French] [ACD/IUPAC Name]
N-Benzoyl-L-tyrosine Ethyl Ester
More...

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

13110_FLUKA [DBID]
AI3-28819 [DBID]
B6125_SIGMA [DBID]
NSC 75895 [DBID]
ZINC01701869 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 557.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 290.8±28.7 °C
Index of Refraction: 1.583
Molar Refractivity: 86.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.63
ACD/KOC (pH 5.5): 544.52
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.44
ACD/KOC (pH 7.4): 542.30
Polar Surface Area: 76 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 258.8±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.4E-011  (Modified Grain method)
    Subcooled liquid VP: 6.48E-009 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):  135.1
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  566.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.258E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -12.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2813
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5962  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8061  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3319
   Biowin6 (MITI Non-Linear Model):   0.1987
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4611
 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):  8.64E-007 Pa (6.48E-009 mm Hg)
  Log Koa (Koawin est  ): 15.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47 
       Octanol/air (Koa) model:  1.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.8640 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.383 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7772
      Log Koc:  3.891 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.518 (BCF = 32.98)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.03E+011  hours   (1.263E+010 days)
    Half-Life from Model Lake : 3.306E+012  hours   (1.377E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       5.01e-006       4.77         1000       
   Water     13.4            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.234           8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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