ChemSpider 2D Image | 4'-Butyl-1,1'-bi(cyclohexyl)-4-one | C16H28O

4'-Butyl-1,1'-bi(cyclohexyl)-4-one

  • Molecular FormulaC16H28O
  • Average mass236.393 Da
  • Monoisotopic mass236.214020 Da
  • ChemSpider ID11636356

More details:






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

[1,1'-Bicyclohexyl]-4-one, 4'-butyl- [ACD/Index Name]
4'-Butyl-1,1'-bi(cyclohexyl)-4-on [German] [ACD/IUPAC Name]
4'-Butyl-1,1'-bi(cyclohexyl)-4-one [ACD/IUPAC Name]
4'-Butyl-1,1'-bi(cyclohexyl)-4-one [French] [ACD/IUPAC Name]
L6VTJ D- AL6TJ D4 [WLN]
4'-Butylbi(cyclohexyl)-4-one
4-(4-butylcyclohexyl)cyclohexan-1-one
4'-butyl-(1,1'-bicyclohexyl)-4-one
4'-Butyl[1,1'-bi(cyclohexane)]-4-one
4'-butyl-[1,1'-bicyclohexyl]-4-one
More...

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

  • Miscellaneous
    • Safety:

      H302+H312+H332 W&J PharmaChem, Inc. [203343]
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. [203343]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 327.8±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 144.3±11.3 °C
Index of Refraction: 1.480
Molar Refractivity: 72.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2913.37
ACD/KOC (pH 5.5): 10505.34
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2913.37
ACD/KOC (pH 7.4): 10505.34
Polar Surface Area: 17 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 253.6±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0003  (Modified Grain method)
    Subcooled liquid VP: 0.00092 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):  0.3779
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2731 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-004  atm-m3/mole
   Group Method:   8.10E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.469E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -1.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7503
   Biowin2 (Non-Linear Model)     :   0.7393
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9526  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7535  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4704
   Biowin6 (MITI Non-Linear Model):   0.3421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7169
 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):  0.123 Pa (0.00092 mm Hg)
  Log Koa (Koawin est  ): 7.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E-005 
       Octanol/air (Koa) model:  7.85E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000883 
       Mackay model           :  0.00195 
       Octanol/air (Koa) model:  0.000628 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3087 E-12 cm3/molecule-sec
      Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.100 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6092
      Log Koc:  3.785 

 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 = 3.692 (BCF = 4921)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      12.68  hours
    Half-Life from Model Lake :      267.3  hours   (11.14 days)

 Removal In Wastewater Treatment:
    Total removal:              90.37  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.45  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.505           8.2          1000       
   Water     9.78            360          1000       
   Soil      45.1            720          1000       
   Sediment  44.6            3.24e+003    0          
     Persistence Time: 768 hr




                    

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