ChemSpider 2D Image | Allyl 2-methyl-4-phenylbut-3-yn-2-yl ether | C14H16O

Allyl 2-methyl-4-phenylbut-3-yn-2-yl ether

  • Molecular FormulaC14H16O
  • Average mass200.276 Da
  • Monoisotopic mass200.120117 Da
  • ChemSpider ID1459469

More details:

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

[3-(Allyloxy)-3-methyl-1-butin-1-yl]benzol [German] [ACD/IUPAC Name]
[3-(Allyloxy)-3-methyl-1-butyn-1-yl]benzene [ACD/IUPAC Name]
[3-(Allyloxy)-3-méthyl-1-butyn-1-yl]benzène [French] [ACD/IUPAC Name]
[3-(Allyloxy)-3-methylbut-1-yn-1-yl]benzene
Allyl 2-methyl-4-phenylbut-3-yn-2-yl ether
Benzene, [3-methyl-3-(2-propen-1-yloxy)-1-butyn-1-yl]- [ACD/Index Name]
(3-methyl-3-prop-2-enoxybut-1-ynyl)benzene
[3-methyl-3-(prop-2-en-1-yloxy)but-1-yn-1-yl]benzene
218966-35-9 [RN]
AC1LZ70H
More...

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

ZINC02267723 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 282.8±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.1±3.0 kJ/mol
    Flash Point: 119.6±18.3 °C
    Index of Refraction: 1.525
    Molar Refractivity: 63.3±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 4.24
    ACD/BCF (pH 5.5): 982.75
    ACD/KOC (pH 5.5): 4826.04
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 982.75
    ACD/KOC (pH 7.4): 4826.04
    Polar Surface Area: 9 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 36.2±5.0 dyne/cm
    Molar Volume: 206.8±5.0 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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0027  (Modified Grain method)
    Subcooled liquid VP: 0.00686 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):  26.9
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.538 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Propargyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.645E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -3.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2490
   Biowin2 (Non-Linear Model)     :   0.0396
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5578  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4005  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2953
   Biowin6 (MITI Non-Linear Model):   0.1407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3681
 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):  0.915 Pa (0.00686 mm Hg)
  Log Koa (Koawin est  ): 6.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-006 
       Octanol/air (Koa) model:  1.61E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000118 
       Mackay model           :  0.000262 
       Octanol/air (Koa) model:  0.000129 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.9694 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.105 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.236000 E-17 cm3/molecule-sec
      Half-Life =     0.927 Days (at 7E11 mol/cm3)
      Half-Life =     22.252 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00019 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1429
      Log Koc:  3.155 

 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 = 2.194 (BCF = 156.3)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      39.98  hours   (1.666 days)
    Half-Life from Model Lake :      554.8  hours   (23.12 days)

 Removal In Wastewater Treatment:
    Total removal:              21.25  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.07  percent
    Total to Air:                0.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.171           3.54         1000       
   Water     16.3            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  2.18            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement