ChemSpider 2D Image | Allyl pentyl ether | C8H16O

Allyl pentyl ether

  • Molecular FormulaC8H16O
  • Average mass128.212 Da
  • Monoisotopic mass128.120117 Da
  • ChemSpider ID124381

More details:

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

1-(Allyloxy)pentan [German] [ACD/IUPAC Name]
1-(Allyloxy)pentane [ACD/IUPAC Name]
1-(Allyloxy)pentane [French] [ACD/IUPAC Name]
23186-70-1 [RN]
Allyl pentyl ether
Ether, allyl pentyl
Pentane, 1-(2-propen-1-yloxy)- [ACD/Index Name]
Pentane, 1-(2-propenyloxy)-
1-(PROP-2-EN-1-YLOXY)PENTANE
3-(Pentyloxy)-1-propene
More...

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

Density: 0.8±0.1 g/cm3
Boiling Point: 144.4±9.0 °C at 760 mmHg
Vapour Pressure: 6.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.6±3.0 kJ/mol
Flash Point: 27.1±6.3 °C
Index of Refraction: 1.415
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 209.88
ACD/KOC (pH 5.5): 1598.36
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 209.88
ACD/KOC (pH 7.4): 1598.36
Polar Surface Area: 9 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 24.1±3.0 dyne/cm
Molar Volume: 162.0±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  141.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -51.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.34  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  326.1
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  605.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-003  atm-m3/mole
   Group Method:   2.62E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.797E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -0.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4476
   Biowin2 (Non-Linear Model)     :   0.4019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2055  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9221  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5982
   Biowin6 (MITI Non-Linear Model):   0.7250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0909
 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):  903 Pa (6.77 mm Hg)
  Log Koa (Koawin est  ): 3.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.32E-009 
       Octanol/air (Koa) model:  1.29E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.2E-007 
       Mackay model           :  2.66E-007 
       Octanol/air (Koa) model:  1.04E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.7552 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.805 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.93E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.86
      Log Koc:  1.706 

 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 = 1.515 (BCF = 32.77)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  0.00262 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.409  hours
    Half-Life from Model Lake :      110.3  hours   (4.596 days)

 Removal In Wastewater Treatment:
    Total removal:              52.78  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     3.31  percent
    Total to Air:               49.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.96            4.51         1000       
   Water     30.8            360          1000       
   Soil      66.8            720          1000       
   Sediment  0.413           3.24e+003    0          
     Persistence Time: 210 hr

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