ChemSpider 2D Image | 2,4-Dimethyl-4-phenyl-2-pentanol | C13H20O

2,4-Dimethyl-4-phenyl-2-pentanol

  • Molecular FormulaC13H20O
  • Average mass192.297 Da
  • Monoisotopic mass192.151413 Da
  • ChemSpider ID190308

More details:

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

2,4-Dimethyl-4-phenyl-2-pentanol [ACD/IUPAC Name]
2,4-Dimethyl-4-phenyl-2-pentanol [German] [ACD/IUPAC Name]
2,4-Diméthyl-4-phényl-2-pentanol [French] [ACD/IUPAC Name]
2,4-Dimethyl-4-Phenylpentan-2-Ol
Benzenepropanol, α,α,γ,γ-tetramethyl- [ACD/Index Name]
2,4-Dimethyl-2-hydroxy-4-phenylpentane
2,4-Dimethyl-4-phenylpentan-2-ol|2,4-Dimethyl-2-hydroxy-4-phenylpentane
5340-85-2 [RN]
59156-98-8 [RN]
AC1L56Y6
More...

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

MFCD00109299 [DBID]
NSC957 [DBID]
ZINC01587734 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 279.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 107.3±14.5 °C
Index of Refraction: 1.503
Molar Refractivity: 60.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 259.67
ACD/KOC (pH 5.5): 1861.42
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 259.67
ACD/KOC (pH 7.4): 1861.42
Polar Surface Area: 20 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 203.2±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000811  (Modified Grain method)
    Subcooled liquid VP: 0.00131 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):  88.09
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  208.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-006  atm-m3/mole
   Group Method:   4.06E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.329E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -4.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4162
   Biowin2 (Non-Linear Model)     :   0.2027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3720  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2683  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3674
   Biowin6 (MITI Non-Linear Model):   0.2460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3836
 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):  0.175 Pa (0.00131 mm Hg)
  Log Koa (Koawin est  ): 8.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-005 
       Octanol/air (Koa) model:  3.18E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00062 
       Mackay model           :  0.00137 
       Octanol/air (Koa) model:  0.00254 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1694 E-12 cm3/molecule-sec
      Half-Life =     1.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  288.8
      Log Koc:  2.461 

 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 = 2.226 (BCF = 168.2)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2001  hours   (83.38 days)
    Half-Life from Model Lake : 2.195E+004  hours   (914.5 days)

 Removal In Wastewater Treatment:
    Total removal:              21.85  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.628           25.2         1000       
   Water     16.1            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  2.37            8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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