ChemSpider 2D Image | N-{[3-Hydroxy-4-(phenoxyacetyl)phenoxy]acetyl}-L-valine | C21H23NO7

N-{[3-Hydroxy-4-(phenoxyacetyl)phenoxy]acetyl}-L-valine

  • Molecular FormulaC21H23NO7
  • Average mass401.410 Da
  • Monoisotopic mass401.147461 Da
  • ChemSpider ID1399486

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Valine, N-[2-[3-hydroxy-4-(2-phenoxyacetyl)phenoxy]acetyl]- [ACD/Index Name]
N-{[3-Hydroxy-4-(phenoxyacetyl)phenoxy]acetyl}-L-valin [German] [ACD/IUPAC Name]
N-{[3-Hydroxy-4-(phenoxyacetyl)phenoxy]acetyl}-L-valine [ACD/IUPAC Name]
N-{2-[3-Hydroxy-4-(2-phénoxyacétyl)phénoxy]acétyl}-L-valine [French] [ACD/IUPAC Name]
(2S)-2-[[2-[3-hydroxy-4-(2-phenoxyacetyl)phenoxy]acetyl]amino]-3-methylbutanoic acid
(2S)-2-{2-[3-HYDROXY-4-(2-PHENOXYACETYL)PHENOXY]ACETAMIDO}-3-METHYLBUTANOIC ACID
(S)-2-(2-(3-hydroxy-4-(2-phenoxyacetyl)phenoxy)acetamido)-3-methylbutanoic acid
956752-63-9 [RN]
AC1LWLZW
MCULE-4381203725
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 711.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 109.2±3.0 kJ/mol
    Flash Point: 384.1±32.9 °C
    Index of Refraction: 1.581
    Molar Refractivity: 104.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 0.56
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.84
    ACD/LogD (pH 7.4): -1.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 122 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 312.1±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.39E-015  (Modified Grain method)
    Subcooled liquid VP: 3.06E-012 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):  19.08
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22932 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.046E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -16.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3538
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5622  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0362  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4622
   Biowin6 (MITI Non-Linear Model):   0.1953
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4843
 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):  4.08E-010 Pa (3.06E-012 mm Hg)
  Log Koa (Koawin est  ): 19.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35E+003 
       Octanol/air (Koa) model:  5.58E+006 
   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 = 224.7644 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.571 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    :  532.9
      Log Koc:  2.727 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.142E+014  hours   (2.559E+013 days)
    Half-Life from Model Lake :   6.7E+015  hours   (2.792E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       7.59e-006       1.14         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.487           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement