ChemSpider 2D Image | (2R)-3-(2-Methoxyphenoxy)-1,2-propanediol | C10H14O4

(2R)-3-(2-Methoxyphenoxy)-1,2-propanediol

  • Molecular FormulaC10H14O4
  • Average mass198.216 Da
  • Monoisotopic mass198.089203 Da
  • ChemSpider ID5036514

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-3-(2-Methoxyphenoxy)-1,2-propandiol [German] [ACD/IUPAC Name]
(2R)-3-(2-Methoxyphenoxy)-1,2-propanediol [ACD/IUPAC Name]
(2R)-3-(2-Méthoxyphénoxy)-1,2-propanediol [French] [ACD/IUPAC Name]
1,2-Propanediol, 3-(2-methoxyphenoxy)-, (2R)- [ACD/Index Name]
(2R)-3-(2-methoxyphenoxy)propane-1,2-diol
(R)-3-(2-methoxyphenoxy)propane-1,2-diol
(R)-3-(2-Methoxy-phenoxy)-propane-1,2-diol
1,2-Propanediol, 3-(2-methoxyphenoxy)-, (R)-
202-222-5 [EINECS]
61248-75-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00016350-01 [DBID]
ZINC00000353 [DBID]
ZINC00394284 [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: 356.8±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 63.5±3.0 kJ/mol
    Flash Point: 169.6±23.7 °C
    Index of Refraction: 1.538
    Molar Refractivity: 51.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.57
    ACD/LogD (pH 5.5): 0.84
    ACD/BCF (pH 5.5): 2.56
    ACD/KOC (pH 5.5): 68.17
    ACD/LogD (pH 7.4): 0.84
    ACD/BCF (pH 7.4): 2.56
    ACD/KOC (pH 7.4): 68.17
    Polar Surface Area: 59 Å2
    Polarizability: 20.6±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 165.8±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) =  0.42
    Log Kow (Exper. database match) =  1.39
       Exper. Ref:  Smith,JT and Vinjamoori,DV (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-006  (Modified Grain method)
    MP  (exp database):  78.5 deg C
    BP  (exp database):  215 @ 19 mm Hg deg C
    Subcooled liquid VP: 8.18E-006 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):  2904
       log Kow used: 1.39 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5e+004 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62747 mg/L
    Wat Sol (Exper. database match) =  50000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-011  atm-m3/mole
   Group Method:   1.47E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.272E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (exp database)
  Log Kaw used:  -8.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2345
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9648  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9749  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9166
   Biowin6 (MITI Non-Linear Model):   0.9380
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8825
 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):  0.00109 Pa (8.18E-006 mm Hg)
  Log Koa (Koawin est  ): 10.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00275 
       Octanol/air (Koa) model:  0.00332 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0904 
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  0.21 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.0120 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.130 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = -0.280 (BCF = 0.5252)
       log Kow used: 1.39 (expkow database)

 Volatilization from Water:
    Henry LC:  4.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.857E+007  hours   (7.736E+005 days)
    Half-Life from Model Lake : 2.025E+008  hours   (8.439E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00101         6.26         1000       
   Water     30.5            360          1000       
   Soil      69.4            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 640 hr

    Click to predict properties on the Chemicalize site


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