ChemSpider 2D Image | (-)-2-Phenoxypropionic acid | C9H10O3

(-)-2-Phenoxypropionic acid

  • Molecular FormulaC9H10O3
  • Average mass166.174 Da
  • Monoisotopic mass166.062988 Da
  • ChemSpider ID678306

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(-)-2-Phenoxypropionic acid
(2S)-2-Phenoxypropanoic acid [ACD/IUPAC Name]
(2S)-2-Phenoxypropansäure [German] [ACD/IUPAC Name]
(S)-2-Phenoxypropionic acid
1912-23-8 [RN]
Acide (2S)-2-phénoxypropanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-phenoxy-, (2S)- [ACD/Index Name]
(R)-(+)-2-PHENOXYPROPIONIC ACID
(S)-(-)-2-Phenoxypropanoic acid
(S)-(-)-2-Phenoxypropanoic acid|(S)-(-)-2-Phenoxypropionic acid
More...

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

NSC 404102 [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: 265.0±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 53.1±3.0 kJ/mol
    Flash Point: 112.7±13.3 °C
    Index of Refraction: 1.530
    Molar Refractivity: 43.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.69
    ACD/LogD (pH 5.5): -0.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.97
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 47 Å2
    Polarizability: 17.3±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 141.5±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00147  (Modified Grain method)
    MP  (exp database):  116-119 deg C
    BP  (exp database):  266 deg C
    Subcooled liquid VP: 0.0116 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):  5139
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6018.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.255E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -6.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0011
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1604  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0756  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5850
   Biowin6 (MITI Non-Linear Model):   0.6695
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6965
 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):  1.55 Pa (0.0116 mm Hg)
  Log Koa (Koawin est  ): 7.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-006 
       Octanol/air (Koa) model:  1.51E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.01E-005 
       Mackay model           :  0.000155 
       Octanol/air (Koa) model:  0.00121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0668 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.16
      Log Koc:  1.259 

 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: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.385E+004  hours   (1410 days)
    Half-Life from Model Lake : 3.693E+005  hours   (1.539E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.297           8.26         1000       
   Water     28.8            360          1000       
   Soil      70.8            720          1000       
   Sediment  0.0805          3.24e+003    0          
     Persistence Time: 555 hr

    Click to predict properties on the Chemicalize site


    Advertisement