ChemSpider 2D Image | (2R)-5-Phenyl-2-pentanol | C11H16O

(2R)-5-Phenyl-2-pentanol

  • Molecular FormulaC11H16O
  • Average mass164.244 Da
  • Monoisotopic mass164.120117 Da
  • ChemSpider ID18530460

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-5-Phenyl-2-pentanol [ACD/IUPAC Name]
(2R)-5-Phenyl-2-pentanol [German] [ACD/IUPAC Name]
(2R)-5-Phényl-2-pentanol [French] [ACD/IUPAC Name]
277-482-6 [EINECS]
73494-49-2 [RN]
Benzenebutanol, α-methyl-, (αR)- [ACD/Index Name]
(2R)-5-phenylpentan-2-ol
(R)-5-Phenylpentan-2-ol
(R)-α-methylbenzenebutanol

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 268.9±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.6±3.0 kJ/mol
    Flash Point: 114.0±17.3 °C
    Index of Refraction: 1.515
    Molar Refractivity: 51.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.75
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 64.42
    ACD/KOC (pH 5.5): 686.27
    ACD/LogD (pH 7.4): 2.68
    ACD/BCF (pH 7.4): 64.42
    ACD/KOC (pH 7.4): 686.27
    Polar Surface Area: 20 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 36.6±3.0 dyne/cm
    Molar Volume: 169.7±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00149  (Modified Grain method)
    Subcooled liquid VP: 0.00152 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):  620.1
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  585.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-007  atm-m3/mole
   Group Method:   4.77E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.193E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -4.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0108
   Biowin2 (Non-Linear Model)     :   0.9848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9433  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6766  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4186
   Biowin6 (MITI Non-Linear Model):   0.5107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3946
 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):  0.203 Pa (0.00152 mm Hg)
  Log Koa (Koawin est  ): 7.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E-005 
       Octanol/air (Koa) model:  8.3E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000534 
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  0.000663 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4790 E-12 cm3/molecule-sec
      Half-Life =     0.612 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.343 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000859 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  151.9
      Log Koc:  2.182 

 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 = 0.934 (BCF = 8.593)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1574  hours   (65.6 days)
    Half-Life from Model Lake : 1.728E+004  hours   (720.1 days)

 Removal In Wastewater Treatment:
    Total removal:               5.47  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.09            14.7         1000       
   Water     24.3            360          1000       
   Soil      74.2            720          1000       
   Sediment  0.384           3.24e+003    0          
     Persistence Time: 488 hr

    Click to predict properties on the Chemicalize site


    Advertisement