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Search term: C14H24O6 (Found by molecular formula)
ChemSpider 2D Image | 1,4,7-Octanetriyl triacetate | C14H24O6

1,4,7-Octanetriyl triacetate

  • Molecular FormulaC14H24O6
  • Average mass288.337 Da
  • Monoisotopic mass288.157288 Da
  • ChemSpider ID197637

More details:

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

1,4,7-Octanetriol, triacetate [ACD/Index Name]
1,4,7-Octanetriyl triacetate [ACD/IUPAC Name]
1,4,7-Octantriyl-triacetat [German] [ACD/IUPAC Name]
Triacétate de 1,4,7-octanetriyle [French] [ACD/IUPAC Name]
1,7-BIS(ACETYLOXY)OCTAN-4-YL ACETATE
5451-24-1 [RN]
66583-55-9 [RN]
OCTANE-1,4,7-TRIYL TRIACETATE

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

NSC18539 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 356.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 152.7±26.5 °C
Index of Refraction: 1.445
Molar Refractivity: 72.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.33
ACD/KOC (pH 5.5): 473.25
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.33
ACD/KOC (pH 7.4): 473.25
Polar Surface Area: 79 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 270.8±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00121  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  64.94
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  256.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.22E-009  atm-m3/mole
   Group Method:   4.77E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.069E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -6.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1328
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9826  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1186  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0329
   Biowin6 (MITI Non-Linear Model):   0.9725
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8316
 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):  0.161 Pa (0.00121 mm Hg)
  Log Koa (Koawin est  ): 9.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-005 
       Octanol/air (Koa) model:  0.000468 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000671 
       Mackay model           :  0.00149 
       Octanol/air (Koa) model:  0.0361 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2980 E-12 cm3/molecule-sec
      Half-Life =     0.656 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.875 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  900.7
      Log Koc:  2.955 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.959E-001  L/mol-sec
  Kb Half-Life at pH 8:      40.951  days   
  Kb Half-Life at pH 7:       1.121  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.414 (BCF = 25.92)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.084E+006  hours   (8.684E+004 days)
    Half-Life from Model Lake : 2.274E+007  hours   (9.474E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.00844         15.8         1000       
   Water     17.6            360          1000       
   Soil      82.2            720          1000       
   Sediment  0.187           3.24e+003    0          
     Persistence Time: 763 hr

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