ChemSpider 2D Image | (2R)-4-Methyl-2-pentanol | C6H14O

(2R)-4-Methyl-2-pentanol

  • Molecular FormulaC6H14O
  • Average mass102.175 Da
  • Monoisotopic mass102.104462 Da
  • ChemSpider ID5367499
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-4-Methyl-2-pentanol [ACD/IUPAC Name]
(2R)-4-Methyl-2-pentanol [German] [ACD/IUPAC Name]
(2R)-4-Méthyl-2-pentanol [French] [ACD/IUPAC Name]
(2R)-4-Methylpentan-2-ol
(R)-()-4-Methyl-2-pentanol
(R)-(-)-4-METHYL-2-PENTANOL
16404-54-9 [RN]
2-Pentanol, 4-methyl-, (2R)- [ACD/Index Name]
MFCD03093077 [MDL number]
- -4-METHYL-2-PENTANOL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01699951 [DBID]
ZINC02041094 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 133.5±8.0 °C at 760 mmHg
Vapour Pressure: 3.7±0.5 mmHg at 25°C
Enthalpy of Vaporization: 43.2±6.0 kJ/mol
Flash Point: 41.1±0.0 °C
Index of Refraction: 1.412
Molar Refractivity: 31.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.82
ACD/KOC (pH 5.5): 178.61
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.82
ACD/KOC (pH 7.4): 178.61
Polar Surface Area: 20 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 25.4±3.0 dyne/cm
Molar Volume: 125.8±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  124.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -62.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -90 deg C
    BP  (exp database):  131.6 deg C
    VP  (exp database):  5.30E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.38e+004
       log Kow used: 1.68 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.64e+004 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20042 mg/L
    Wat Sol (Exper. database match) =  16400.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-005  atm-m3/mole
   Group Method:   3.88E-005  atm-m3/mole
   Exper Database: 4.45E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.644E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -2.740  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8576
   Biowin2 (Non-Linear Model)     :   0.9356
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1333  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8298  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5186
   Biowin6 (MITI Non-Linear Model):   0.7044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4244
 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):  707 Pa (5.3 mm Hg)
  Log Koa (Koawin est  ): 4.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25E-009 
       Octanol/air (Koa) model:  6.46E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.53E-007 
       Mackay model           :  3.4E-007 
       Octanol/air (Koa) model:  5.17E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7928 E-12 cm3/molecule-sec
      Half-Life =     0.836 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.033 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.46E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.839
      Log Koc:  0.766 

 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 = 0.591 (BCF = 3.896)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      14.33  hours
    Half-Life from Model Lake :      241.1  hours   (10.05 days)

 Removal In Wastewater Treatment:
    Total removal:               4.34  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  percent
    Total to Air:                2.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.87            20.1         1000       
   Water     35.7            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0947          3.24e+003    0          
     Persistence Time: 343 hr




                    

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