ChemSpider 2D Image | trans-4-t-Pentylcyclohexanol | C11H22O

trans-4-t-Pentylcyclohexanol

  • Molecular FormulaC11H22O
  • Average mass170.292 Da
  • Monoisotopic mass170.167068 Da
  • ChemSpider ID19971182

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

20698-30-0 [RN]
Cyclohexanol, 4-(1,1-dimethylpropyl)-, trans- [ACD/Index Name]
trans-4-(2-Methyl-2-butanyl)cyclohexanol [German] [ACD/IUPAC Name]
trans-4-(2-Methyl-2-butanyl)cyclohexanol [ACD/IUPAC Name]
trans-4-(2-Méthyl-2-butanyl)cyclohexanol [French] [ACD/IUPAC Name]
trans-4-(2-Methylbutan-2-yl)cyclohexanol
trans-4-tert-Amylcyclohexanol
trans-4-t-Pentylcyclohexanol
4-TERT-AMYLCYCLOHEXANOL, TRANS-
CYCLOHEXANOL,4-(1,1-DIMETHYLPROPYL)-, TRANS-
More...

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

X0DQ676P08 [DBID]
UNII:X0DQ676P08 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B21479
      36/37/38 Alfa Aesar B21479
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B21479
      H315-H319-H335 Alfa Aesar B21479
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B21479
      Warning Alfa Aesar B21479
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B21479

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

Density: 0.9±0.1 g/cm3
Boiling Point: 223.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.5±6.0 kJ/mol
Flash Point: 90.5±10.9 °C
Index of Refraction: 1.471
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 173.64
ACD/KOC (pH 5.5): 1395.56
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 173.64
ACD/KOC (pH 7.4): 1395.56
Polar Surface Area: 20 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 186.2±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00818  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  91.17
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  419.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-005  atm-m3/mole
   Group Method:   3.01E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.010E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -3.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6413
   Biowin2 (Non-Linear Model)     :   0.4963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7707  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5780  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5887
   Biowin6 (MITI Non-Linear Model):   0.5467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0207
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.03 Pa (0.0077 mm Hg)
  Log Koa (Koawin est  ): 6.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.92E-006 
       Octanol/air (Koa) model:  2.42E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000106 
       Mackay model           :  0.000234 
       Octanol/air (Koa) model:  0.000193 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3255 E-12 cm3/molecule-sec
      Half-Life =     0.502 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.019 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00017 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114.9
      Log Koc:  2.060 

 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 = 2.309 (BCF = 203.9)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      26.72  hours   (1.113 days)
    Half-Life from Model Lake :      400.9  hours   (16.7 days)

 Removal In Wastewater Treatment:
    Total removal:              27.16  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.67  percent
    Total to Air:                1.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.14            12           1000       
   Water     22.4            360          1000       
   Soil      74.1            720          1000       
   Sediment  2.35            3.24e+003    0          
     Persistence Time: 466 hr

Click to predict properties on the Chemicalize site


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