ChemSpider 2D Image | 1,2-Ethanediylbis(oxy-2,1-ethanediyl) dipentanoate | C16H30O6

1,2-Ethanediylbis(oxy-2,1-ethanediyl) dipentanoate

  • Molecular FormulaC16H30O6
  • Average mass318.406 Da
  • Monoisotopic mass318.204254 Da
  • ChemSpider ID14397088

More details:

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

1,2-Ethandiylbis(oxy-2,1-ethandiyl)-dipentanoat [German] [ACD/IUPAC Name]
1,2-Ethanediylbis(oxy-2,1-ethanediyl) dipentanoate [ACD/IUPAC Name]
Dipentanoate de 1,2-éthanediylbis(oxy-2,1-éthanediyle) [French] [ACD/IUPAC Name]
Pentanoic acid, 1,2-ethanediylbis(oxy-2,1-ethanediyl) ester [ACD/Index Name]
2,2'-(Ethane-1,2-diylbis(oxy))bis(ethane-2,1-diyl) dipentanoate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 388.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 166.1±22.4 °C
Index of Refraction: 1.446
Molar Refractivity: 83.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 70.97
ACD/KOC (pH 5.5): 735.56
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 70.97
ACD/KOC (pH 7.4): 735.56
Polar Surface Area: 71 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 312.3±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00015  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  38.68
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  232.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.33E-010  atm-m3/mole
   Group Method:   2.13E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.625E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -7.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4665
   Biowin2 (Non-Linear Model)     :   0.9700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3553  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3649  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0491
   Biowin6 (MITI Non-Linear Model):   0.9610
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1826
 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):  0.02 Pa (0.00015 mm Hg)
  Log Koa (Koawin est  ): 10.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00015 
       Octanol/air (Koa) model:  0.00516 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00539 
       Mackay model           :  0.0119 
       Octanol/air (Koa) model:  0.292 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.8780 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.389 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00862 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.7
      Log Koc:  1.167 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.730E-001  L/mol-sec
  Kb Half-Life at pH 8:      29.387  days   
  Kb Half-Life at pH 7:     293.868  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.458 (BCF = 28.71)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.905E+008  hours   (2.044E+007 days)
    Half-Life from Model Lake : 5.351E+009  hours   (2.229E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       6.35e-005       6.78         1000       
   Water     19.1            208          1000       
   Soil      80.7            416          1000       
   Sediment  0.176           1.87e+003    0          
     Persistence Time: 460 hr

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