ChemSpider 2D Image | (2R)-3-Methyl-2-butanol | C5H12O

(2R)-3-Methyl-2-butanol

  • Molecular FormulaC5H12O
  • Average mass88.148 Da
  • Monoisotopic mass88.088814 Da
  • ChemSpider ID553660
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-3-Methyl-2-butanol [ACD/IUPAC Name]
(2R)-3-Methyl-2-butanol [German] [ACD/IUPAC Name]
(2R)-3-Méthyl-2-butanol [French] [ACD/IUPAC Name]
(2R)-3-methylbutan-2-ol
2-Butanol, 3-methyl-, (2R)- [ACD/Index Name]
(2R)-2-Methylbutan-1-ol
(2S)-3-methylbutan-2-ol
(R)-(-)-3-METHYL-2-BUTANOL
(R)-(-)-Isopropyl methyl carbinol
1572-93-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01586738 [DBID]
ZINC01696686 [DBID]
ZINC02034503 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 113.6±8.0 °C at 760 mmHg
Vapour Pressure: 10.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.0±6.0 kJ/mol
Flash Point: 26.7±0.0 °C
Index of Refraction: 1.403
Molar Refractivity: 26.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 4.01
ACD/KOC (pH 5.5): 93.99
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 4.01
ACD/KOC (pH 7.4): 93.99
Polar Surface Area: 20 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 24.2±3.0 dyne/cm
Molar Volume: 109.3±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) =  1.19
    Log Kow (Exper. database match) =  1.28
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  101.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -75.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.7  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  112 deg C
    VP  (exp database):  9.15E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.284e+004
       log Kow used: 1.28 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.6e+004 mg/L (25 deg C)
        Exper. Ref:  BARTON,AFM (1984)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59543 mg/L
    Wat Sol (Exper. database match) =  56000.00
       Exper. Ref:  BARTON,AFM (1984)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-005  atm-m3/mole
   Group Method:   2.74E-005  atm-m3/mole
   Exper Database: 1.75E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.779E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (exp database)
  Log Kaw used:  -3.145  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8643
   Biowin2 (Non-Linear Model)     :   0.9466
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1643  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8500  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5109
   Biowin6 (MITI Non-Linear Model):   0.6993
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3984
 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):  1.22E+003 Pa (9.15 mm Hg)
  Log Koa (Koawin est  ): 4.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E-009 
       Octanol/air (Koa) model:  6.53E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.88E-008 
       Mackay model           :  1.97E-007 
       Octanol/air (Koa) model:  5.23E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3797 E-12 cm3/molecule-sec
      Half-Life =     0.940 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.279 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.43E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.232
      Log Koc:  0.509 

 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 = 0.286 (BCF = 1.93)
       log Kow used: 1.28 (expkow database)

 Volatilization from Water:
    Henry LC:  1.75E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      32.37  hours   (1.349 days)
    Half-Life from Model Lake :      431.8  hours   (17.99 days)

 Removal In Wastewater Treatment:
    Total removal:               2.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.66            20.7         1000       
   Water     41              360          1000       
   Soil      56.3            720          1000       
   Sediment  0.0885          3.24e+003    0          
     Persistence Time: 345 hr




                    

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