ChemSpider 2D Image | (R)-2-Methylbutanol | C5H12O

(R)-2-Methylbutanol

  • Molecular FormulaC5H12O
  • Average mass88.148 Da
  • Monoisotopic mass88.088814 Da
  • ChemSpider ID553175

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(+)-2-Methyl-1-butanol
(2R)-2-Methyl-1-butanol [German] [ACD/IUPAC Name]
(2R)-2-Methyl-1-butanol [ACD/IUPAC Name]
(2R)-2-Méthyl-1-butanol [French] [ACD/IUPAC Name]
(2R)-2-Methylbutan-1-ol
(R)-(+)-2-Methylbutanol
(R)-2-methylbutan-1-ol
(R)-2-Methylbutanol
1-Butanol, 2-methyl-, (2R)- [ACD/Index Name]
2-METHYL-1-BUTANOL, (+)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1O91KQ00JS [DBID]
UNII:1O91KQ00JS [DBID]
UNII-1O91KQ00JS [DBID]
UNII-2NK7O363Q6 [DBID]
ZINC01586738 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 128.7±0.0 °C at 760 mmHg
Vapour Pressure: 4.8±0.5 mmHg at 25°C
Enthalpy of Vaporization: 42.7±6.0 kJ/mol
Flash Point: 43.3±0.0 °C
Index of Refraction: 1.405
Molar Refractivity: 26.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.31
ACD/KOC (pH 5.5): 98.98
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.31
ACD/KOC (pH 7.4): 98.98
Polar Surface Area: 20 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 25.7±3.0 dyne/cm
Molar Volume: 109.0±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) =  1.26
    Log Kow (Exper. database match) =  1.29
       Exper. Ref:  Valvani,SC et al. (1981)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  123.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -61.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  128 deg C
    VP  (exp database):  3.12E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.22e+004
       log Kow used: 1.29 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.97e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35529 mg/L
    Wat Sol (Exper. database match) =  29700.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 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:   1.65E-005  atm-m3/mole
   Exper Database: 1.41E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.635E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (exp database)
  Log Kaw used:  -3.239  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.529
      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)    :   0.6600
   Biowin6 (MITI Non-Linear Model):   0.8561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6958
 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):  416 Pa (3.12 mm Hg)
  Log Koa (Koawin est  ): 4.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.21E-009 
       Octanol/air (Koa) model:  8.3E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.6E-007 
       Mackay model           :  5.77E-007 
       Octanol/air (Koa) model:  6.64E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5793 E-12 cm3/molecule-sec
      Half-Life =     1.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.19E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.957
      Log Koc:  0.597 

 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 = 0.293 (BCF = 1.965)
       log Kow used: 1.29 (expkow database)

 Volatilization from Water:
    Henry LC:  1.41E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      39.94  hours   (1.664 days)
    Half-Life from Model Lake :      514.5  hours   (21.44 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.3             29.9         1000       
   Water     40.5            360          1000       
   Soil      56.1            720          1000       
   Sediment  0.0879          3.24e+003    0          
     Persistence Time: 355 hr

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