ChemSpider 2D Image | TRIALLYL PENTAERYTHRITOL | C14H24O4

TRIALLYL PENTAERYTHRITOL

  • Molecular FormulaC14H24O4
  • Average mass256.338 Da
  • Monoisotopic mass256.167450 Da
  • ChemSpider ID66488

More details:






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

1471-17-6 [RN]
1-Propanol, 3-(2-propen-1-yloxy)-2,2-bis[(2-propen-1-yloxy)methyl]- [ACD/Index Name]
1-Propanol, 3-(2-propenyloxy)-2,2-bis((2-propenyloxy)methyl)-
216-008-4 [EINECS]
3-(allyloxy)-2,2-bis((allyloxy)methyl)propanol
3-(Allyloxy)-2,2-bis[(allyloxy)methyl]-1-propanol [ACD/IUPAC Name]
3-(Allyloxy)-2,2-bis[(allyloxy)methyl]-1-propanol [German] [ACD/IUPAC Name]
3-(Allyloxy)-2,2-bis[(allyloxy)méthyl]-1-propanol [French] [ACD/IUPAC Name]
3-(Allyloxy)-2,2-bis[(allyloxy)methyl]propan-1-ol
pentaerythritol triallyl ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

N1PKB14FG8 [DBID]
251720_ALDRICH [DBID]
AI3-09536 [DBID]
UNII:N1PKB14FG8 [DBID]
UNII-N1PKB14FG8 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.0±0.1 g/cm3
    Boiling Point: 340.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±6.0 kJ/mol
    Flash Point: 159.6±27.9 °C
    Index of Refraction: 1.469
    Molar Refractivity: 72.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.03
    ACD/KOC (pH 5.5): 479.40
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 39.03
    ACD/KOC (pH 7.4): 479.40
    Polar Surface Area: 48 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 33.0±3.0 dyne/cm
    Molar Volume: 261.6±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) =  1.46
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  329.43  (Adapted Stein & Brown method)
        Melting Pt (deg C):  88.86  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.89E-006  (Modified Grain method)
        Subcooled liquid VP: 2.01E-005 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):  3983
           log Kow used: 1.46 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  16449 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.04E-011  atm-m3/mole
       Group Method:   1.73E-013  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  4.141E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.46  (KowWin est)
      Log Kaw used:  -8.906  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.366
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.4418
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5545  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4247  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5843
       Biowin6 (MITI Non-Linear Model):   0.3705
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6169
     Ready Biodegradability Prediction:   NO
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.00268 Pa (2.01E-005 mm Hg)
      Log Koa (Koawin est  ): 10.366
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00112 
           Octanol/air (Koa) model:  0.0057 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0389 
           Mackay model           :  0.0822 
           Octanol/air (Koa) model:  0.313 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 121.1765 E-12 cm3/molecule-sec
          Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.059 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     3.600000 E-17 cm3/molecule-sec
          Half-Life =     0.318 Days (at 7E11 mol/cm3)
          Half-Life =      7.640 Hrs
       Fraction sorbed to airborne particulates (phi): 0.0605 (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]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.426 (BCF = 2.665)
           log Kow used: 1.46 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.73E-013 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 5.419E+009  hours   (2.258E+008 days)
        Half-Life from Model Lake : 5.911E+010  hours   (2.463E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.96  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.87  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       2.09e-006       1.66         1000       
       Water     33.7            900          1000       
       Soil      66.3            1.8e+003     1000       
       Sediment  0.0832          8.1e+003     0          
         Persistence Time: 1.18e+003 hr
    
    
    
    
                        

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