ChemSpider 2D Image | Tripentaerythritol | C15H32O10

Tripentaerythritol

  • Molecular FormulaC15H32O10
  • Average mass372.409 Da
  • Monoisotopic mass372.199554 Da
  • ChemSpider ID59604

More details:

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

1,3-Propanediol, 2,2-bis((3-hydroxy-2,2-bis(hydroxymethyl)propoxy)methyl)-
1,3-Propanediol, 2,2-bis[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]- [ACD/Index Name]
2,2'-{[2,2-Bis(hydroxymethyl)-1,3-propandiyl]bis(oxymethylen)}bis[2-(hydroxymethyl)-1,3-propandiol] [German] [ACD/IUPAC Name]
2,2'-{[2,2-Bis(hydroxymethyl)-1,3-propanediyl]bis(oxymethylene)}bis[2-(hydroxymethyl)-1,3-propanediol] [ACD/IUPAC Name]
2,2'-{[2,2-Bis(hydroxyméthyl)-1,3-propanediyl]bis(oxyméthylène)}bis[2-(hydroxyméthyl)-1,3-propanediol] [French] [ACD/IUPAC Name]
2,2-Bis((3-hydroxy-2,2-bis(hydroxymethyl)propoxy)methyl)-1,3-propanediol
201-097-4 [EINECS]
78-24-0 [RN]
MFCD00004690 [MDL number]
Tripentaerythritol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C3F18D37VL [DBID]
107646_ALDRICH [DBID]
AIDS126060 [DBID]
AIDS-126060 [DBID]
NSC 97579 [DBID]
NSC97579 [DBID]
UNII:C3F18D37VL [DBID]
UNII-C3F18D37VL [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 670.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.7 mmHg at 25°C
    Enthalpy of Vaporization: 112.8±6.0 kJ/mol
    Flash Point: 359.5±31.5 °C
    Index of Refraction: 1.562
    Molar Refractivity: 87.2±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 8
    #Freely Rotating Bonds: 16
    #Rule of 5 Violations: 2
    ACD/LogP: -2.32
    ACD/LogD (pH 5.5): -2.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.51
    ACD/LogD (pH 7.4): -2.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.51
    Polar Surface Area: 180 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 73.3±3.0 dyne/cm
    Molar Volume: 269.1±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) =  -4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-017  (Modified Grain method)
    MP  (exp database):  249 deg C
    Subcooled liquid VP: 3.05E-015 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):  1e+006
       log Kow used: -4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.67E-019  atm-m3/mole
   Group Method:   2.24E-044  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.488E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.45  (KowWin est)
  Log Kaw used:  -16.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5936
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0022  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8662  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.6921
   Biowin6 (MITI Non-Linear Model):   0.9974
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6929
 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):  4.07E-013 Pa (3.05E-015 mm Hg)
  Log Koa (Koawin est  ): 11.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E+006 
       Octanol/air (Koa) model:  0.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.3182 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.093 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.17
      Log Koc:  1.383 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -4.45 (estimated)

 Volatilization from Water:
    Henry LC:  9.67E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.168E+015  hours   (4.868E+013 days)
    Half-Life from Model Lake : 1.275E+016  hours   (5.311E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00751         4.19         1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 574 hr

    Click to predict properties on the Chemicalize site


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