ChemSpider 2D Image | Methyl N-[4-(3-methylbutoxy)benzoyl]tyrosinate | C22H27NO5

Methyl N-[4-(3-methylbutoxy)benzoyl]tyrosinate

  • Molecular FormulaC22H27NO5
  • Average mass385.453 Da
  • Monoisotopic mass385.188934 Da
  • ChemSpider ID3062460

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

Methyl N-[4-(3-methylbutoxy)benzoyl]tyrosinate [ACD/IUPAC Name]
Methyl-N-[4-(3-methylbutoxy)benzoyl]tyrosinat [German] [ACD/IUPAC Name]
N-[4-(3-Méthylbutoxy)benzoyl]tyrosinate de méthyle [French] [ACD/IUPAC Name]
Tyrosine, N-[4-(3-methylbutoxy)benzoyl]-, methyl ester [ACD/Index Name]
1009240-19-0 [RN]
3-(4-Hydroxy-phenyl)-2-[4-(3-methyl-butoxy)-benzoylamino]-propionic acid methyl ester
Benzenepropanoic acid, 4-hydroxy-α-[[4-(3-methylbutoxy)benzoyl]amino]-, methyl ester
methyl 3-(4-hydroxyphenyl)-2-[[4-(3-methylbutoxy)benzoyl]amino]propanoate
methyl 3-(4-hydroxyphenyl)-2-{[4-(3-methylbutoxy)phenyl]carbonylamino}propanoate
METHYL 3-(4-HYDROXYPHENYL)-2-{[4-(3-METHYLBUTOXY)PHENYL]FORMAMIDO}PROPANOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3727/0157948 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 591.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 311.3±30.1 °C
Index of Refraction: 1.557
Molar Refractivity: 107.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 427.30
ACD/KOC (pH 5.5): 2658.72
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 425.36
ACD/KOC (pH 7.4): 2646.69
Polar Surface Area: 85 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 332.7±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-012  (Modified Grain method)
    Subcooled liquid VP: 2.46E-010 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):  2.698
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.463 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.726E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -13.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2508
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3568  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7743  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3040
   Biowin6 (MITI Non-Linear Model):   0.1296
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7049
 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):  3.28E-008 Pa (2.46E-010 mm Hg)
  Log Koa (Koawin est  ): 18.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  91.5 
       Octanol/air (Koa) model:  2.91E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.9948 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.909E+004
      Log Koc:  4.464 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.658 (BCF = 455.4)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.43E+012  hours   (1.013E+011 days)
    Half-Life from Model Lake : 2.651E+013  hours   (1.105E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       1.83e-005       3.06         1000       
   Water     10.3            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  5.63            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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