ChemSpider 2D Image | 3,6,9,12-Tetraoxaheptadec-1-yl acetate | C15H30O6

3,6,9,12-Tetraoxaheptadec-1-yl acetate

  • Molecular FormulaC15H30O6
  • Average mass306.395 Da
  • Monoisotopic mass306.204254 Da
  • ChemSpider ID459289

More details:

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

3,6,9,12-Tetraoxaheptadec-1-yl acetate [ACD/IUPAC Name]
3,6,9,12-Tetraoxaheptadec-1-yl-acetat [German] [ACD/IUPAC Name]
3,6,9,12-Tetraoxaheptadecan-1-ol, acetate [ACD/Index Name]
Acétate de 3,6,9,12-tétraoxaheptadéc-1-yle [French] [ACD/IUPAC Name]
2-(2-(2-Pentoxy-ethoxy)-ethoxy)-ethoxy)-ethyl acetate
Tetraethylene glycol, pentyl ether, acetate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 370.0±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 157.5±23.8 °C
Index of Refraction: 1.439
Molar Refractivity: 80.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.37
ACD/KOC (pH 5.5): 257.43
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.37
ACD/KOC (pH 7.4): 257.43
Polar Surface Area: 63 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 305.1±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000126 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):  983.6
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21032 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 :   3.18E-011  atm-m3/mole
   Group Method:   9.30E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.771E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -8.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5052
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9259  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8647  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7440
   Biowin6 (MITI Non-Linear Model):   0.7090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1861
 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):  0.0168 Pa (0.000126 mm Hg)
  Log Koa (Koawin est  ): 10.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000179 
       Octanol/air (Koa) model:  0.00328 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00641 
       Mackay model           :  0.0141 
       Octanol/air (Koa) model:  0.208 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.6927 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.984 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0102 (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 :  2.632E-001  L/mol-sec
  Kb Half-Life at pH 8:      30.478  days   
  Kb Half-Life at pH 7:     304.777  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.255 (BCF = 1.798)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.102E+011  hours   (4.592E+009 days)
    Half-Life from Model Lake : 1.202E+012  hours   (5.009E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       2.04e-007       3.97         1000       
   Water     32.3            360          1000       
   Soil      67.7            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 627 hr

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