ChemSpider 2D Image | [4-(2-{[(2R)-2-Hydroxy-3-phenoxypropyl]amino}ethoxy)phenoxy]acetic acid | C19H23NO6

[4-(2-{[(2R)-2-Hydroxy-3-phenoxypropyl]amino}ethoxy)phenoxy]acetic acid

  • Molecular FormulaC19H23NO6
  • Average mass361.389 Da
  • Monoisotopic mass361.152527 Da
  • ChemSpider ID5037040

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[4-(2-{[(2R)-2-Hydroxy-3-phenoxypropyl]amino}ethoxy)phenoxy]acetic acid [ACD/IUPAC Name]
[4-(2-{[(2R)-2-Hydroxy-3-phenoxypropyl]amino}ethoxy)phenoxy]essigsäure [German] [ACD/IUPAC Name]
2-[4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]acetic acid
Acetic acid, (4-(2-((2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)-, (R)-
Acetic acid, 2-[4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]- [ACD/Index Name]
Acide [4-(2-{[(2R)-2-hydroxy-3-phénoxypropyl]amino}éthoxy)phénoxy]acétique [French] [ACD/IUPAC Name]

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

Ici 215001 [DBID]
NCGC00024881-01 [DBID]
Tocris-0929 [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: 600.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 317.0±31.5 °C
Index of Refraction: 1.575
Molar Refractivity: 95.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 97 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 289.7±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) =  -1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-016  (Modified Grain method)
    Subcooled liquid VP: 3.05E-013 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):  1087
       log Kow used: -1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6981.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.30E-020  atm-m3/mole
   Group Method:   1.90E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.300E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.62  (KowWin est)
  Log Kaw used:  -17.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4846
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7972  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1209  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8686
   Biowin6 (MITI Non-Linear Model):   0.7396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1904
 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):  4.07E-011 Pa (3.05E-013 mm Hg)
  Log Koa (Koawin est  ): 15.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E+004 
       Octanol/air (Koa) model:  1.73E+003 
   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 = 173.4122 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  342.3
      Log Koc:  2.534 

 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: -1.62 (estimated)

 Volatilization from Water:
    Henry LC:  8.3E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.341E+016  hours   (5.588E+014 days)
    Half-Life from Model Lake : 1.463E+017  hours   (6.095E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.48e-005       1.48         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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