ChemSpider 2D Image | (5-Hexen-1-yloxy)benzene | C12H16O

(5-Hexen-1-yloxy)benzene

  • Molecular FormulaC12H16O
  • Average mass176.255 Da
  • Monoisotopic mass176.120117 Da
  • ChemSpider ID2286058

More details:

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

(5-Hexen-1-yloxy)benzene [ACD/IUPAC Name]
(5-Hexén-1-yloxy)benzène [French] [ACD/IUPAC Name]
(5-Hexen-1-yloxy)benzol [German] [ACD/IUPAC Name]
(Hex-5-en-1-yloxy)benzene
Benzene, (5-hexen-1-yloxy)- [ACD/Index Name]
Benzene, (5-hexenyloxy)-
1-(HEX-5-ENYLOXY)BENZENE
6-PHE
6-phenoxyhex-1-ene
6-phenoxy-hex-1-ene
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 264.9±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.3±3.0 kJ/mol
    Flash Point: 100.8±10.8 °C
    Index of Refraction: 1.496
    Molar Refractivity: 55.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 412.03
    ACD/KOC (pH 5.5): 2590.43
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 412.03
    ACD/KOC (pH 7.4): 2590.43
    Polar Surface Area: 9 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 31.3±3.0 dyne/cm
    Molar Volume: 191.1±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0319  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.17
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.79E-004  atm-m3/mole
   Group Method:   7.39E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.275E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -1.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9236
   Biowin2 (Non-Linear Model)     :   0.9896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7735  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6754  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6403
   Biowin6 (MITI Non-Linear Model):   0.7621
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6385
 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):  4.13 Pa (0.031 mm Hg)
  Log Koa (Koawin est  ): 5.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26E-007 
       Octanol/air (Koa) model:  1.51E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.62E-005 
       Mackay model           :  5.81E-005 
       Octanol/air (Koa) model:  1.21E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.3946 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.091 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): 4.21E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2514
      Log Koc:  3.400 

 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 = 2.683 (BCF = 481.5)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.00739 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.46  hours
    Half-Life from Model Lake :      127.2  hours   (5.302 days)

 Removal In Wastewater Treatment:
    Total removal:              82.63  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    36.54  percent
    Total to Air:               45.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.647           3.54         1000       
   Water     15.9            360          1000       
   Soil      78.6            720          1000       
   Sediment  4.78            3.24e+003    0          
     Persistence Time: 390 hr

    Click to predict properties on the Chemicalize site


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