ChemSpider 2D Image | 2-(2,4-Dimethylphenoxy)ethanol | C10H14O2

2-(2,4-Dimethylphenoxy)ethanol

  • Molecular FormulaC10H14O2
  • Average mass166.217 Da
  • Monoisotopic mass166.099380 Da
  • ChemSpider ID97637

More details:






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

2-(2,4-Dimethylphenoxy)ethanol [ACD/IUPAC Name]
2-(2,4-Dimethylphenoxy)ethanol [German] [ACD/IUPAC Name]
2-(2,4-Diméthylphénoxy)éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-(2,4-dimethylphenoxy)- [ACD/Index Name]
2-(2,4-dimethylphenoxy)ethan-1-ol
2-(dimethylphenoxy)ethanol
34135-75-6 [RN]
54411-20-0 [RN]
56045-73-9 [RN]
MFCD01727721

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

Density: 1.0±0.1 g/cm3
Boiling Point: 276.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 116.8±17.4 °C
Index of Refraction: 1.521
Molar Refractivity: 48.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.94
ACD/KOC (pH 5.5): 406.02
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.94
ACD/KOC (pH 7.4): 406.02
Polar Surface Area: 29 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 160.0±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000289  (Modified Grain method)
    Subcooled liquid VP: 0.00056 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):  2768
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2025 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-008  atm-m3/mole
   Group Method:   7.73E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.284E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -6.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0684
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7840  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6774  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7804
   Biowin6 (MITI Non-Linear Model):   0.8685
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1690
 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):  0.0747 Pa (0.00056 mm Hg)
  Log Koa (Koawin est  ): 8.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.02E-005 
       Octanol/air (Koa) model:  4.94E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00145 
       Mackay model           :  0.0032 
       Octanol/air (Koa) model:  0.00394 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.7554 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.933 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00233 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.45
      Log Koc:  1.511 

 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 = 0.340 (BCF = 2.188)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       9766  hours   (406.9 days)
    Half-Life from Model Lake : 1.067E+005  hours   (4444 days)

 Removal In Wastewater Treatment:
    Total removal:               2.47  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.427           5.87         1000       
   Water     27.1            360          1000       
   Soil      72.3            720          1000       
   Sediment  0.12            3.24e+003    0          
     Persistence Time: 491 hr




                    

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