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Search term: 56025-61-7 (Found by synonym)
ChemSpider 2D Image | Benzene-1,3,5-triyltris(methylene) triacetate | C15H18O6

Benzene-1,3,5-triyltris(methylene) triacetate

  • Molecular FormulaC15H18O6
  • Average mass294.300 Da
  • Monoisotopic mass294.110352 Da
  • ChemSpider ID461904

More details:

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

1,3,5-Benzenetrimethanol, triacetate [ACD/Index Name]
Benzene-1,3,5-triyltris(methylene) triacetate [ACD/IUPAC Name]
Benzol-1,3,5-triyltrimethylen-triacetat [German] [ACD/IUPAC Name]
Triacétate de benzène-1,3,5-triyltriméthylène [French] [ACD/IUPAC Name]
1,3,5-Tri(acetoxymethyl)benzene
1,3,5-tris-(Hydroxymethyl)benzene triacetate
56025-61-7 [RN]
MFCD14584739

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

Density: 1.2±0.1 g/cm3
Boiling Point: 372.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 161.9±26.5 °C
Index of Refraction: 1.510
Molar Refractivity: 74.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.78
ACD/KOC (pH 5.5): 336.31
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.78
ACD/KOC (pH 7.4): 336.31
Polar Surface Area: 79 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 247.9±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.69E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000114 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):  156.7
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  174.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.77E-011  atm-m3/mole
   Group Method:   1.20E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.900E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -8.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1300
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9694  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1100  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7266
   Biowin6 (MITI Non-Linear Model):   0.8042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8046
 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):  0.0152 Pa (0.000114 mm Hg)
  Log Koa (Koawin est  ): 10.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000197 
       Octanol/air (Koa) model:  0.0112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00708 
       Mackay model           :  0.0155 
       Octanol/air (Koa) model:  0.472 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.5254 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.718 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1778
      Log Koc:  3.250 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.214E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.608  days   
  Kb Half-Life at pH 7:      66.079  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.038 (BCF = 10.91)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  8.37E+009  hours   (3.488E+008 days)
    Half-Life from Model Lake : 9.131E+010  hours   (3.805E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       2.24e-006       7.44         1000       
   Water     20.3            360          1000       
   Soil      79.6            720          1000       
   Sediment  0.0988          3.24e+003    0          
     Persistence Time: 735 hr

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