ChemSpider 2D Image | pentyl 3-(3-methylbutoxy)butyrate | C14H28O3

pentyl 3-(3-methylbutoxy)butyrate

  • Molecular FormulaC14H28O3
  • Average mass244.370 Da
  • Monoisotopic mass244.203842 Da
  • ChemSpider ID2290091

More details:

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

3-(3-Méthylbutoxy)butanoate de pentyle [French] [ACD/IUPAC Name]
303-917-7 [EINECS]
94231-94-4 [RN]
Butanoic acid, 3-(3-methylbutoxy)-, pentyl ester [ACD/Index Name]
Pentyl 3-(3-methylbutoxy)butanoate [ACD/IUPAC Name]
pentyl 3-(3-methylbutoxy)butyrate
Pentyl-3-(3-methylbutoxy)butanoat [German] [ACD/IUPAC Name]
Pentyl3-(3-methylbutoxy)butyrate

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

Density: 0.9±0.1 g/cm3
Boiling Point: 310.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.1±3.0 kJ/mol
Flash Point: 108.9±11.9 °C
Index of Refraction: 1.434
Molar Refractivity: 70.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1343.23
ACD/KOC (pH 5.5): 6035.72
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1343.23
ACD/KOC (pH 7.4): 6035.72
Polar Surface Area: 36 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 270.2±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00559  (Modified Grain method)
    Subcooled liquid VP: 0.00607 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):  4.695
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.342 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-005  atm-m3/mole
   Group Method:   1.07E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.828E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -2.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5665
   Biowin2 (Non-Linear Model)     :   0.8842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0890  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9834  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5765
   Biowin6 (MITI Non-Linear Model):   0.6670
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0351
 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):  0.809 Pa (0.00607 mm Hg)
  Log Koa (Koawin est  ): 7.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E-006 
       Octanol/air (Koa) model:  4.04E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000134 
       Mackay model           :  0.000296 
       Octanol/air (Koa) model:  0.000323 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.8090 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.687 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  216.1
      Log Koc:  2.335 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.430E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.536  years  
  Kb Half-Life at pH 7:      15.360  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.666 (BCF = 463.6)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      87.13  hours   (3.631 days)
    Half-Life from Model Lake :       1082  hours   (45.07 days)

 Removal In Wastewater Treatment:
    Total removal:              49.26  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.50  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.673           7.38         1000       
   Water     22.1            360          1000       
   Soil      70.8            720          1000       
   Sediment  6.35            3.24e+003    0          
     Persistence Time: 489 hr

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