ChemSpider 2D Image | 2-({4-[(2-Isopropoxyethoxy)methyl]phenoxy}methyl)oxirane | C15H22O4

2-({4-[(2-Isopropoxyethoxy)methyl]phenoxy}methyl)oxirane

  • Molecular FormulaC15H22O4
  • Average mass266.333 Da
  • Monoisotopic mass266.151794 Da
  • ChemSpider ID13719532

More details:

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

2-({4-[(2-Isopropoxyethoxy)methyl]phenoxy}methyl)oxiran [German] [ACD/IUPAC Name]
2-({4-[(2-Isopropoxyethoxy)methyl]phenoxy}methyl)oxirane [ACD/IUPAC Name]
2-({4-[(2-Isopropoxyéthoxy)méthyl]phénoxy}méthyl)oxirane [French] [ACD/IUPAC Name]
2-[(4-{[2-(propan-2-yloxy)ethoxy]methyl}phenoxy)methyl]oxirane
2-[[4-[[2-(1-methylethoxy)ethoxy]methyl]phenoxy]methyl]oxirane
66722-57-4 [RN]
7874175 [Beilstein]
Oxirane, 2-[[4-[[2-(1-methylethoxy)ethoxy]methyl]phenoxy]methyl]- [ACD/Index Name]
T3OTJ B1OR D1O2OY1&1 [WLN]
[[4-[[2-(1-Methylethoxy)ethoxy]methyl]phenoxy]methyl]oxirane
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 362.6±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.5±3.0 kJ/mol
    Flash Point: 118.2±29.2 °C
    Index of Refraction: 1.509
    Molar Refractivity: 73.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.02
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 12.03
    ACD/KOC (pH 5.5): 206.47
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 12.03
    ACD/KOC (pH 7.4): 206.47
    Polar Surface Area: 40 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 38.9±3.0 dyne/cm
    Molar Volume: 245.7±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000275 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):  354.1
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1243.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-010  atm-m3/mole
   Group Method:   1.38E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.849E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -8.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2894
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5265  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5114  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2272
   Biowin6 (MITI Non-Linear Model):   0.0779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4743
 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):  0.0367 Pa (0.000275 mm Hg)
  Log Koa (Koawin est  ): 10.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-005 
       Octanol/air (Koa) model:  0.00264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00295 
       Mackay model           :  0.0065 
       Octanol/air (Koa) model:  0.174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.5863 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.957 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.56
      Log Koc:  1.099 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  8.791E-004  L/mol-sec
  Ka Half-Life at pH 7:     249.834  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.863 (BCF = 7.292)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.916E+006  hours   (1.632E+005 days)
    Half-Life from Model Lake : 4.272E+007  hours   (1.78E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.0023          3.91         1000       
   Water     22.6            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  0.0903          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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