ChemSpider 2D Image | 4-(Trifluoromethyl)cyclohexanol | C7H11F3O

4-(Trifluoromethyl)cyclohexanol

  • Molecular FormulaC7H11F3O
  • Average mass168.157 Da
  • Monoisotopic mass168.076202 Da
  • ChemSpider ID2059987

More details:

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

30129-18-1 [RN]
4-(Trifluormethyl)cyclohexanol [German] [ACD/IUPAC Name]
4-(Trifluoromethyl)cyclohexan-1-ol
4-(Trifluoromethyl)cyclohexanol [ACD/IUPAC Name]
4-(Trifluorométhyl)cyclohexanol [French] [ACD/IUPAC Name]
4-(Trifluoromethyl)cyclohexanol (cis- and trans- mixture)
4-(Trifluoromethyl)cyclohexanol, cis/trans
Cyclohexanol, 4-(trifluoromethyl)- [ACD/Index Name]
L6TJ AXFFF DQ [WLN]
[30129-18-1] [RN]
More...

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

MFCD00102144 [DBID]
CCRIS 4693 [DBID]
SDCCGMLS-0065881.P001 [DBID]
ZINC00157896 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H33317
      36/37/38 Alfa Aesar H33317
      H315-H319-H335 Alfa Aesar H33317
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H33317
      Warning Alfa Aesar H33317

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

Density: 1.2±0.1 g/cm3
Boiling Point: 160.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.6 mmHg at 25°C
Enthalpy of Vaporization: 46.2±6.0 kJ/mol
Flash Point: 69.2±20.4 °C
Index of Refraction: 1.413
Molar Refractivity: 34.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.85
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.66
ACD/KOC (pH 5.5): 226.10
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.66
ACD/KOC (pH 7.4): 226.10
Polar Surface Area: 20 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 136.5±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  161.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.692  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1576
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1479.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-005  atm-m3/mole
   Group Method:   1.51E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.715E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -2.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3058
   Biowin2 (Non-Linear Model)     :   0.0192
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4746  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5289
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5677
 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):  82.3 Pa (0.617 mm Hg)
  Log Koa (Koawin est  ): 5.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65E-008 
       Octanol/air (Koa) model:  3.46E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.32E-006 
       Mackay model           :  2.92E-006 
       Octanol/air (Koa) model:  2.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2732 E-12 cm3/molecule-sec
      Half-Life =     0.657 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.887 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.12E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.85
      Log Koc:  1.762 

 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 = 1.202 (BCF = 15.94)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       51.6  hours   (2.15 days)
    Half-Life from Model Lake :      671.7  hours   (27.99 days)

 Removal In Wastewater Treatment:
    Total removal:               3.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  percent
    Total to Air:                0.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.8             15.8         1000       
   Water     23              900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  0.178           8.1e+003     0          
     Persistence Time: 884 hr

Click to predict properties on the Chemicalize site


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