ChemSpider 2D Image | 3-Ethylbutanol | C6H14O

3-Ethylbutanol

  • Molecular FormulaC6H14O
  • Average mass102.175 Da
  • Monoisotopic mass102.104462 Da
  • ChemSpider ID11024

More details:






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

1-Pentanol, 3-methyl- [ACD/Index Name]
209-644-9 [EINECS]
2-Ethyl-4-butanol
3-Ethyl-1-butanol
3-Ethylbutanol
3-Methyl-1-pentanol [ACD/IUPAC Name]
3-Methyl-1-pentanol [German] [ACD/IUPAC Name]
3-Méthyl-1-pentanol [French] [ACD/IUPAC Name]
3-Methylpentan-1-ol
3-METHYLPENTANOL
More...

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

N8W93SI0FS [DBID]
UNII:N8W93SI0FS [DBID]
111112_ALDRICH [DBID]
68400_FLUKA [DBID]
AI3-38563 [DBID]
FEMA No. 3762 [DBID]
MFCD00002937 [DBID]
NSC 9466 [DBID]
NSC9466 [DBID]
W376205_ALDRICH [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 153.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.4±6.0 kJ/mol
Flash Point: 58.9±0.0 °C
Index of Refraction: 1.414
Molar Refractivity: 31.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.49
ACD/KOC (pH 5.5): 187.14
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.49
ACD/KOC (pH 7.4): 187.14
Polar Surface Area: 20 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 26.6±3.0 dyne/cm
Molar Volume: 125.5±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  145.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.195e+004
       log Kow used: 1.75 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4300 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11959 mg/L
    Wat Sol (Exper. database match) =  4300.00
       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 :   1.76E-005  atm-m3/mole
   Group Method:   2.34E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.913E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -3.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.893
      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)    :   0.6677
   Biowin6 (MITI Non-Linear Model):   0.8591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7218
 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):  204 Pa (1.53 mm Hg)
  Log Koa (Koawin est  ): 4.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E-008 
       Octanol/air (Koa) model:  1.92E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.31E-007 
       Mackay model           :  1.18E-006 
       Octanol/air (Koa) model:  1.53E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9923 E-12 cm3/molecule-sec
      Half-Life =     1.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.54E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.298
      Log Koc:  0.863 

 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 = 0.647 (BCF = 4.439)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      34.66  hours   (1.444 days)
    Half-Life from Model Lake :      462.8  hours   (19.29 days)

 Removal In Wastewater Treatment:
    Total removal:               3.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  percent
    Total to Air:                0.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.71            25.7         1000       
   Water     34.5            360          1000       
   Soil      62.7            720          1000       
   Sediment  0.0965          3.24e+003    0          
     Persistence Time: 382 hr




                    

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