ChemSpider 2D Image | 1-O-Butyryl-5-O-octylpentitol | C17H34O6

1-O-Butyryl-5-O-octylpentitol

  • Molecular FormulaC17H34O6
  • Average mass334.448 Da
  • Monoisotopic mass334.235535 Da
  • ChemSpider ID8241027

More details:

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

1-O-Butyryl-5-O-octylpentitol [ACD/IUPAC Name]
1-O-Butyryl-5-O-octylpentitol [German] [ACD/IUPAC Name]
1-O-Butyryl-5-O-octylpentitol [French] [ACD/IUPAC Name]
Pentitol, 5-O-octyl-, 1-butanoate [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 480.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.8±6.0 kJ/mol
Flash Point: 162.6±22.2 °C
Index of Refraction: 1.480
Molar Refractivity: 88.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 157.55
ACD/KOC (pH 5.5): 1301.74
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 157.55
ACD/KOC (pH 7.4): 1301.74
Polar Surface Area: 96 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 312.6±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.71E-011  (Modified Grain method)
    Subcooled liquid VP: 2.34E-009 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):  71.59
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-012  atm-m3/mole
   Group Method:   1.04E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.354E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -9.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9998
   Biowin2 (Non-Linear Model)     :   0.9838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3699  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2418  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9381
   Biowin6 (MITI Non-Linear Model):   0.9362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4604
 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):  3.12E-007 Pa (2.34E-009 mm Hg)
  Log Koa (Koawin est  ): 12.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62 
       Octanol/air (Koa) model:  0.361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.7529 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.148 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (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 :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.131 (BCF = 13.52)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.684E+008  hours   (1.118E+007 days)
    Half-Life from Model Lake : 2.928E+009  hours   (1.22E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.048           4.3          1000       
   Water     21              208          1000       
   Soil      78.8            416          1000       
   Sediment  0.105           1.87e+003    0          
     Persistence Time: 434 hr

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