ChemSpider 2D Image | 2-({4-[2-(Cyclopropylmethoxy)ethyl]phenoxy}methyl)oxirane | C15H20O3

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

  • Molecular FormulaC15H20O3
  • Average mass248.318 Da
  • Monoisotopic mass248.141251 Da
  • ChemSpider ID9966216

More details:

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

2-({4-[2-(Cyclopropylmethoxy)ethyl]phenoxy}methyl)oxiran [German] [ACD/IUPAC Name]
2-({4-[2-(Cyclopropylmethoxy)ethyl]phenoxy}methyl)oxirane [ACD/IUPAC Name]
2-({4-[2-(Cyclopropylméthoxy)éthyl]phénoxy}méthyl)oxirane [French] [ACD/IUPAC Name]
2-[[4-[2-(Cyclopropylmethoxy)ethyl]phenoxy]methyl]oxirane
2-{[4-[2-(Cyclopropylmethoxy)ethyl]phenoxy]methyl}oxirane
63659-17-6 [RN]
Oxirane, 2-[[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]methyl]- [ACD/Index Name]
T3OTJ B1OR D2O1- AL3TJ [WLN]
[[4-[2-(CYCLOPROPYLMETHOXY)ETHYL]PHENOXY]METHYL]OXIRANE-D5
1185169-90-7 [RN]
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 358.3±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.0±3.0 kJ/mol
    Flash Point: 120.8±18.2 °C
    Index of Refraction: 1.549
    Molar Refractivity: 69.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 37.45
    ACD/KOC (pH 5.5): 465.50
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 37.45
    ACD/KOC (pH 7.4): 465.50
    Polar Surface Area: 31 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 218.7±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000328 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):  47.07
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-008  atm-m3/mole
   Group Method:   1.65E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.477E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -6.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1212
   Biowin2 (Non-Linear Model)     :   0.0104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5001  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4786  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3810
   Biowin6 (MITI Non-Linear Model):   0.1916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2071
 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):  0.0437 Pa (0.000328 mm Hg)
  Log Koa (Koawin est  ): 9.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86E-005 
       Octanol/air (Koa) model:  0.000728 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00247 
       Mackay model           :  0.00546 
       Octanol/air (Koa) model:  0.055 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.2513 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00396 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  152.6
      Log Koc:  2.183 

 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 = 1.744 (BCF = 55.45)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.563E+004  hours   (3151 days)
    Half-Life from Model Lake : 8.251E+005  hours   (3.438E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.0641          5.01         1000       
   Water     14.3            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.477           8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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