ChemSpider 2D Image | cyclomenol | C14H20O

cyclomenol

  • Molecular FormulaC14H20O
  • Average mass204.308 Da
  • Monoisotopic mass204.151413 Da
  • ChemSpider ID64721

More details:

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

227-002-6 [EINECS]
2-Cyclohexyl-3,5-dimethylphenol [ACD/IUPAC Name]
2-Cyclohexyl-3,5-dimethylphenol [German] [ACD/IUPAC Name]
2-Cyclohexyl-3,5-diméthylphénol [French] [ACD/IUPAC Name]
2-Cyclohexyl-3,5-xylenol
5591-47-9 [RN]
ciclomenol [Spanish] [INN]
cyclomenol [INN]
cycloménol [French] [INN]
cyclomenolum [Latin] [INN]
More...

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

1390 [DBID]
TB885DRP1J [DBID]
UNII:TB885DRP1J [DBID]
UNII-TB885DRP1J [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: 283.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.4±3.0 kJ/mol
Flash Point: 127.6±8.4 °C
Index of Refraction: 1.544
Molar Refractivity: 63.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1891.44
ACD/KOC (pH 5.5): 7711.23
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1889.79
ACD/KOC (pH 7.4): 7704.53
Polar Surface Area: 20 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 201.6±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000244 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):  3.686
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.352 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-006  atm-m3/mole
   Group Method:   5.60E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.647E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -4.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9301
   Biowin2 (Non-Linear Model)     :   0.9398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5795  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3871  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3568
   Biowin6 (MITI Non-Linear Model):   0.3579
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6990
 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):  0.0325 Pa (0.000244 mm Hg)
  Log Koa (Koawin est  ): 9.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E-005 
       Octanol/air (Koa) model:  0.00115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00332 
       Mackay model           :  0.00732 
       Octanol/air (Koa) model:  0.0845 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.4123 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00532 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.767E+004
      Log Koc:  4.442 

 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 = 3.477 (BCF = 2997)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1496  hours   (62.33 days)
    Half-Life from Model Lake : 1.644E+004  hours   (684.9 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       0.032           1.22         1000       
   Water     7.92            900          1000       
   Soil      48.7            1.8e+003     1000       
   Sediment  43.4            8.1e+003     0          
     Persistence Time: 1.79e+003 hr

Click to predict properties on the Chemicalize site


Advertisement