ChemSpider 2D Image | tert-Butyl 6-Hydroxyhexanoate | C10H20O3

tert-Butyl 6-Hydroxyhexanoate

  • Molecular FormulaC10H20O3
  • Average mass188.264 Da
  • Monoisotopic mass188.141251 Da
  • ChemSpider ID14090176

More details:

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

2-Methyl-2-propanyl 6-hydroxyhexanoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-6-hydroxyhexanoat [German] [ACD/IUPAC Name]
6-Hydroxyhexanoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
73839-20-0 [RN]
Hexanoic acid, 6-hydroxy-, 1,1-dimethylethyl ester [ACD/Index Name]
tert -Butyl 6-Hydroxyhexanoate
tert-Butyl 6-Hydroxyhexanoate
6-Hydroxy-hexanoic acid 1,1-dimethylethyl ester
Hexanoic acid,6-hydroxy-, 1,1-dimethylethyl ester
MFCD09952156
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 246.8±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 56.2±6.0 kJ/mol
    Flash Point: 90.8±15.4 °C
    Index of Refraction: 1.444
    Molar Refractivity: 51.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.52
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 14.12
    ACD/KOC (pH 5.5): 231.52
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 14.12
    ACD/KOC (pH 7.4): 231.52
    Polar Surface Area: 47 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 33.0±3.0 dyne/cm
    Molar Volume: 194.6±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00128  (Modified Grain method)
    Subcooled liquid VP: 0.00163 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2003
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2983.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-008  atm-m3/mole
   Group Method:   1.54E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.583E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -5.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8069
   Biowin2 (Non-Linear Model)     :   0.9783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8712  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7811  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9728
   Biowin6 (MITI Non-Linear Model):   0.9587
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6977
 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):  0.217 Pa (0.00163 mm Hg)
  Log Koa (Koawin est  ): 7.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E-005 
       Octanol/air (Koa) model:  2.19E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000498 
       Mackay model           :  0.0011 
       Octanol/air (Koa) model:  0.00175 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2580 E-12 cm3/molecule-sec
      Half-Life =     1.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000801 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.391E-002  L/mol-sec
  Kb Half-Life at pH 8:     335.569  days   
  Kb Half-Life at pH 7:       9.187  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.021 (BCF = 10.49)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.217E+004  hours   (2174 days)
    Half-Life from Model Lake : 5.692E+005  hours   (2.372E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.25            27.7         1000       
   Water     21.5            360          1000       
   Soil      78.1            720          1000       
   Sediment  0.101           3.24e+003    0          
     Persistence Time: 681 hr

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