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ChemSpider 2D Image | Tribenzoin | C24H20O6

Tribenzoin

  • Molecular FormulaC24H20O6
  • Average mass404.412 Da
  • Monoisotopic mass404.125977 Da
  • ChemSpider ID55103

More details:

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

1,2,3-Propanetriol, tribenzoate [ACD/Index Name]
1,2,3-Propanetriyl tribenzoate [ACD/IUPAC Name]
1,2,3-Propantriyl-tribenzoat [German] [ACD/IUPAC Name]
210-379-6 [EINECS]
614-33-5 [RN]
glycerol tribenzoate
Glycerol, tribenzoate
glyceryl tribenzoate
MFCD00020677
Propane-1,2,3-triyl tribenzoate
More...

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

3398 [DBID]
3LZY0X529Y [DBID]
389188_ALDRICH [DBID]
AI3-08196 [DBID]
FEMA No. 3398 [DBID]
NSC 2230 [DBID]
NSC2230 [DBID]
UNII:3LZY0X529Y [DBID]
UNII-3LZY0X529Y [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 548.9±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 238.1±21.0 °C
Index of Refraction: 1.591
Molar Refractivity: 109.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.12
ACD/LogD (pH 5.5): 5.56
ACD/BCF (pH 5.5): 9922.57
ACD/KOC (pH 5.5): 25256.48
ACD/LogD (pH 7.4): 5.56
ACD/BCF (pH 7.4): 9922.57
ACD/KOC (pH 7.4): 25256.48
Polar Surface Area: 79 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 325.3±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-008  (Modified Grain method)
    MP  (exp database):  76 deg C
    Subcooled liquid VP: 9.18E-008 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):  0.2634
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49821 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-011  atm-m3/mole
   Group Method:   1.90E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.101E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -9.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4618
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7921  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9658  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7116
   Biowin6 (MITI Non-Linear Model):   0.6792
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4609
 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):  1.22E-005 Pa (9.18E-008 mm Hg)
  Log Koa (Koawin est  ): 13.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.245 
       Octanol/air (Koa) model:  23.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4104 E-12 cm3/molecule-sec
      Half-Life =     0.937 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.097E+005
      Log Koc:  5.785 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.929E-001  L/mol-sec
  Kb Half-Life at pH 8:      41.594  days   
  Kb Half-Life at pH 7:       1.139  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.941 (BCF = 872.6)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.197E+009  hours   (2.582E+008 days)
    Half-Life from Model Lake :  6.76E+010  hours   (2.817E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       7.5e-006        22.5         1000       
   Water     14              360          1000       
   Soil      77.1            720          1000       
   Sediment  8.9             3.24e+003    0          
     Persistence Time: 853 hr

Click to predict properties on the Chemicalize site


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