ChemSpider 2D Image | Butyl 2-methylbutyrate | C9H18O2

Butyl 2-methylbutyrate

  • Molecular FormulaC9H18O2
  • Average mass158.238 Da
  • Monoisotopic mass158.130676 Da
  • ChemSpider ID55692

More details:

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

15706-73-7 [RN]
1702551 [Beilstein]
239-798-2 [EINECS]
2-Méthylbutanoate de butyle [French] [ACD/IUPAC Name]
4OVY2&1 [WLN]
Butanoic acid, 2-methyl-, butyl ester [ACD/Index Name]
Butyl 2-methylbutanoate
Butyl 2-methylbutyrate [ACD/IUPAC Name]
Butyl-2-methylbutanoat [German] [ACD/IUPAC Name]
2-Methylbutanoic acid butyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:W313K2V7PG [DBID]
W313K2V7PG [DBID]
66137_FLUKA [DBID]
AI3-33622 [DBID]
FEMA No. 3393 [DBID]
FEMA No. 3427 [DBID]
W339318_ALDRICH [DBID]
ZINC01850617 [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: 176.5±8.0 °C at 760 mmHg
    Vapour Pressure: 1.1±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 41.3±3.0 kJ/mol
    Flash Point: 60.0±0.0 °C
    Index of Refraction: 1.417
    Molar Refractivity: 45.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 96.32
    ACD/KOC (pH 5.5): 915.32
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 96.32
    ACD/KOC (pH 7.4): 915.32
    Polar Surface Area: 26 Å2
    Polarizability: 18.0±0.5 10-24cm3
    Surface Tension: 27.0±3.0 dyne/cm
    Molar Volume: 181.0±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  178.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  179 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  117.8
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  242.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.60E-004  atm-m3/mole
   Group Method:   1.38E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.785E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -1.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9548
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2880  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1175  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7333
   Biowin6 (MITI Non-Linear Model):   0.8889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3896
 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):  123 Pa (0.921 mm Hg)
  Log Koa (Koawin est  ): 4.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E-008 
       Octanol/air (Koa) model:  1.11E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.82E-007 
       Mackay model           :  1.95E-006 
       Octanol/air (Koa) model:  8.89E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7904 E-12 cm3/molecule-sec
      Half-Life =     1.575 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.902 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.42E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.9
      Log Koc:  2.090 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.233E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.782  years  
  Kb Half-Life at pH 7:      17.815  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.800 (BCF = 63.03)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.00138 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.817  hours
    Half-Life from Model Lake :      125.3  hours   (5.221 days)

 Removal In Wastewater Treatment:
    Total removal:              40.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     6.84  percent
    Total to Air:               33.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.36            37.8         1000       
   Water     22              208          1000       
   Soil      70.3            416          1000       
   Sediment  0.422           1.87e+003    0          
     Persistence Time: 238 hr

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