ChemSpider 2D Image | 1-Butoxy-4-(4-methyl-1-cyclohexen-1-yl)benzene | C17H24O

1-Butoxy-4-(4-methyl-1-cyclohexen-1-yl)benzene

  • Molecular FormulaC17H24O
  • Average mass244.372 Da
  • Monoisotopic mass244.182709 Da
  • ChemSpider ID3511726

More details:

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

1-Butoxy-4-(4-methyl-1-cyclohexen-1-yl)benzene [ACD/IUPAC Name]
1-Butoxy-4-(4-méthyl-1-cyclohexén-1-yl)benzène [French] [ACD/IUPAC Name]
1-Butoxy-4-(4-methyl-1-cyclohexen-1-yl)benzol [German] [ACD/IUPAC Name]
Benzene, 1-butoxy-4-(4-methyl-1-cyclohexen-1-yl)- [ACD/Index Name]
193821-37-3 [RN]
1-BUTOXY-4-(4-METHYLCYCLOHEX-1-EN-1-YL)BENZENE
1-Butoxy-4-(4-methyl-cyclohex-1-enyl)-benzene
1-butoxy-4-(4-methylcyclohexen-1-yl)benzene
MFCD00445201

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

EU-0066741 [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: 345.6±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.6±3.0 kJ/mol
    Flash Point: 137.3±14.1 °C
    Index of Refraction: 1.515
    Molar Refractivity: 77.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.38
    ACD/LogD (pH 5.5): 5.35
    ACD/BCF (pH 5.5): 6868.74
    ACD/KOC (pH 5.5): 19410.10
    ACD/LogD (pH 7.4): 5.35
    ACD/BCF (pH 7.4): 6868.74
    ACD/KOC (pH 7.4): 19410.10
    Polar Surface Area: 9 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 33.7±3.0 dyne/cm
    Molar Volume: 255.4±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) =  6.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.76E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000366 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):  0.04856
       log Kow used: 6.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.080921 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.69E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.463E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.70  (KowWin est)
  Log Kaw used:  -1.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8715
   Biowin2 (Non-Linear Model)     :   0.9742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8993  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8413  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4401
   Biowin6 (MITI Non-Linear Model):   0.3122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1606
 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):  0.0488 Pa (0.000366 mm Hg)
  Log Koa (Koawin est  ): 8.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.15E-005 
       Octanol/air (Koa) model:  3.1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00222 
       Mackay model           :  0.00489 
       Octanol/air (Koa) model:  0.00248 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.2749 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.016 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.00355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.521E+004
      Log Koc:  4.655 

 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 = 4.456 (BCF = 2.859e+004)
       log Kow used: 6.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.000969 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.54  hours
    Half-Life from Model Lake :      158.8  hours   (6.616 days)

 Removal In Wastewater Treatment:
    Total removal:              93.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.75  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0126          0.269        1000       
   Water     4.56            360          1000       
   Soil      31.6            720          1000       
   Sediment  63.9            3.24e+003    0          
     Persistence Time: 1.1e+003 hr

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