ChemSpider 2D Image | Ethyl 2-hydroxy-3-(2-methoxyphenoxy)propyl carbonate | C13H18O6

Ethyl 2-hydroxy-3-(2-methoxyphenoxy)propyl carbonate

  • Molecular FormulaC13H18O6
  • Average mass270.278 Da
  • Monoisotopic mass270.110352 Da
  • ChemSpider ID17333819

More details:

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

287-571-1 [EINECS]
85536-84-1 [RN]
Carbonate d'éthyle et de 2-hydroxy-3-(2-méthoxyphénoxy)propyle [French] [ACD/IUPAC Name]
Carbonic acid, ethyl 2-hydroxy-3-(2-methoxyphenoxy)propyl ester [ACD/Index Name]
Ethyl 2-hydroxy-3-(2-methoxyphenoxy)propyl carbonate [ACD/IUPAC Name]
Ethyl-2-hydroxy-3-(2-methoxyphenoxy)propylcarbonat [German] [ACD/IUPAC Name]
1-[(ETHOXYCARBONYL)OXY]-3-(2-METHOXYPHENOXY)PROPAN-2-OL
Ethyl (2-hydroxy-3-(2-methoxyphenoxy)propyl) carbonate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 397.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 145.6±20.0 °C
Index of Refraction: 1.507
Molar Refractivity: 67.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 8.97
ACD/KOC (pH 5.5): 167.33
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 8.97
ACD/KOC (pH 7.4): 167.33
Polar Surface Area: 74 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 227.7±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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.71E-007  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  8675
       log Kow used: 0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1667.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.931E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -9.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0414
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6456  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5909
   Biowin6 (MITI Non-Linear Model):   0.5201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6961
 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):  0.000165 Pa (1.24E-006 mm Hg)
  Log Koa (Koawin est  ): 10.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0181 
       Octanol/air (Koa) model:  0.00412 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.396 
       Mackay model           :  0.592 
       Octanol/air (Koa) model:  0.248 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.3509 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.181 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.494 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.11
      Log Koc:  1.493 

 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: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.078E+007  hours   (2.949E+006 days)
    Half-Life from Model Lake : 7.721E+008  hours   (3.217E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000299        6.36         1000       
   Water     41              900          1000       
   Soil      58.9            1.8e+003     1000       
   Sediment  0.086           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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