1,1'-Bicyclohexyl, 4-[4-(2-butenyloxy)phenyl]-4'-propyl-

Molecular FormulaC₂₅H₃₈O
Average mass354.569 Da
Monoisotopic mass354.292267 Da
ChemSpider ID4521603

- Double-bond stereo

More details:

Names and Synonyms

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

1,1'-Bicyclohexyl, 4-[4-(2-butenyloxy)phenyl]-4'-propyl-

4-{4-[(2E)-2-Buten-1-yloxy]phenyl}-4'-propyl-1,1'-bi(cyclohexyl) [ACD/IUPAC Name]

4-{4-[(2E)-2-Buten-1-yloxy]phenyl}-4'-propyl-1,1'-bi(cyclohexyl) [German] [ACD/IUPAC Name]

4-{4-[(2E)-2-Butén-1-yloxy]phényl}-4'-propyl-1,1'-bi(cyclohexyl) [French] [ACD/IUPAC Name]

Benzene, 1-[(2-butenyl)oxy]-4-(4'-propyl[1,1'-bicyclohexyl]-4-yl)-

Benzene, 1-[(2E)-2-buten-1-yloxy]-4-(4'-propyl[1,1'-bicyclohexyl]-4-yl)- [ACD/Index Name]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Gas Chromatography
- Retention Index (Kovats):
  
  2731 (estimated with error: 68) NIST Spectra mainlib_141801

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

Density:	1.0±0.1 g/cm³
Boiling Point:	468.6±24.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization:	70.3±3.0 kJ/mol
Flash Point:	192.8±12.2 °C
Index of Refraction:	1.516
Molar Refractivity:	112.4±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	1

ACD/LogP:	10.09
ACD/LogD (pH 5.5):	8.14
ACD/BCF (pH 5.5):	896127.25
ACD/KOC (pH 5.5):	634271.50
ACD/LogD (pH 7.4):	8.14
ACD/BCF (pH 7.4):	896127.25
ACD/KOC (pH 7.4):	634271.50
Polar Surface Area:	9 Å²
Polarizability:	44.6±0.5 10^-24cm³
Surface Tension:	35.4±3.0 dyne/cm
Molar Volume:	372.0±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) =  10.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-007  (Modified Grain method)
    Subcooled liquid VP: 1.9E-006 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):  1.054e-005
       log Kow used: 10.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7603e-005 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 :   7.43E-003  atm-m3/mole
   Group Method:   1.94E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.736E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.24  (KowWin est)
  Log Kaw used:  -0.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8737
   Biowin2 (Non-Linear Model)     :   0.9336
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5810  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6138  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2322
   Biowin6 (MITI Non-Linear Model):   0.0597
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8367
 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):  0.000253 Pa (1.9E-006 mm Hg)
  Log Koa (Koawin est  ): 10.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  0.014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.3 
       Mackay model           :  0.486 
       Octanol/air (Koa) model:  0.529 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.9096 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 123.5096 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.107 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.039 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.393 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.086E+006
      Log Koc:  6.784 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.0194 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.978  hours
    Half-Life from Model Lake :      179.5  hours   (7.478 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0162          1.08         1000       
   Water     1.9             900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

1,1'-Bicyclohexyl, 4-[4-(2-butenyloxy)phenyl]-4'-propyl-

More details:

Retention Index (Kovats):

Search ChemSpider:

Search Google: