ChemSpider 2D Image | 1-Methoxy-1,3-cyclohexadien-5-yne | C7H6O

1-Methoxy-1,3-cyclohexadien-5-yne

  • Molecular FormulaC7H6O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5256898

More details:






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

1,3-Cyclohexadien-5-yne, 1-methoxy- [ACD/Index Name]
1-Methoxy-1,3-cyclohexadien-5-in [German] [ACD/IUPAC Name]
1-Methoxy-1,3-cyclohexadien-5-yne [ACD/IUPAC Name]
1-Méthoxy-1,3-cyclohexadién-5-yne [French] [ACD/IUPAC Name]
1-methoxycyclohexa-1,3-dien-5-yne
cyclohexa-1,3-dien-5-yn-1-yl methyl ether

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

CHEBI:33826 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  153.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8340
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15999 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 :   7.22E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.334E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -1.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3497
   Biowin2 (Non-Linear Model)     :   0.1270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9560  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6849  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4169
   Biowin6 (MITI Non-Linear Model):   0.3681
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2787
 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):  536 Pa (4.02 mm Hg)
  Log Koa (Koawin est  ): 2.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.6E-009 
       Octanol/air (Koa) model:  1.74E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.02E-007 
       Mackay model           :  4.48E-007 
       Octanol/air (Koa) model:  1.39E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 437.7671 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.592 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.053000 E-17 cm3/molecule-sec
      Half-Life =     0.283 Days (at 7E11 mol/cm3)
      Half-Life =      6.786 Hrs
   Fraction sorbed to airborne particulates (phi): 3.25E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.18
      Log Koc:  1.450 

 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 = 0.317 (BCF = 2.075)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  0.000722 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.887  hours
    Half-Life from Model Lake :        107  hours   (4.457 days)

 Removal In Wastewater Treatment:
    Total removal:              25.08  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.47  percent
    Total to Air:               23.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.474           0.54         1000       
   Water     61.5            360          1000       
   Soil      37.9            720          1000       
   Sediment  0.135           3.24e+003    0          
     Persistence Time: 121 hr




                    

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