ChemSpider 2D Image | Dipentalide | C10H22O7

Dipentalide

  • Molecular FormulaC10H22O7
  • Average mass254.277 Da
  • Monoisotopic mass254.136551 Da
  • ChemSpider ID29085

More details:






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

1,3-Propanediol, 2,2'-[oxybis(methylene)]bis[2-(hydroxymethyl)- [ACD/Index Name]
126-58-9 [RN]
2,2'-(Oxybis(methylene))bis(2-(hydroxymethyl)propane-1,3-diol)
2,2'-(oxydimethanediyl)bis[2-(hydroxymethyl)propane-1,3-diol]
2,2'-(Oxydimethylen)bis[2-(hydroxymethyl)-1,3-propandiol] [German] [ACD/IUPAC Name]
2,2'-(Oxydiméthylène)bis[2-(hydroxyméthyl)-1,3-propanediol] [French] [ACD/IUPAC Name]
2,2'-[Oxybis(methylene)]bis[2-(hydroxymethyl)-1,3-propanediol] [ACD/IUPAC Name]
2,2'-[Oxybis(methylene)]bis[2-(hydroxymethyl)propane-1,3-diol]
204-794-1 [EINECS]
Dipentaerythritol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6699UJQ478 [DBID]
CCRIS 4693 [DBID]
D203203_ALDRICH [DBID]
HSDB 5610 [DBID]
NSC 65881 [DBID]
NSC65881 [DBID]
UNII:6699UJQ478 [DBID]
UNII-6699UJQ478 [DBID]
ZINC01693058 [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: 542.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.4±6.0 kJ/mol
Flash Point: 282.1±28.7 °C
Index of Refraction: 1.553
Molar Refractivity: 59.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: -2.06
ACD/LogD (pH 5.5): -1.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.15
ACD/LogD (pH 7.4): -1.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.15
Polar Surface Area: 131 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 72.6±3.0 dyne/cm
Molar Volume: 185.1±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) =  -2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-012  (Modified Grain method)
    MP  (exp database):  221 deg C
    Subcooled liquid VP: 2.16E-010 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: -2.61 (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 :   1.99E-014  atm-m3/mole
   Group Method:   2.39E-032  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.822E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.61  (KowWin est)
  Log Kaw used:  -12.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8636
   Biowin2 (Non-Linear Model)     :   0.3162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1641  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9409  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.4545
   Biowin6 (MITI Non-Linear Model):   0.9952
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9149
 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):  2.88E-008 Pa (2.16E-010 mm Hg)
  Log Koa (Koawin est  ): 9.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  104 
       Octanol/air (Koa) model:  0.000741 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.056 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.9808 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.293 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    :  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 = 0.500 (BCF = 3.162)
       log Kow used: -2.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.692E+010  hours   (1.955E+009 days)
    Half-Life from Model Lake : 5.118E+011  hours   (2.133E+010 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       0.00537         6.59         1000       
   Water     39.1            360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 576 hr




                    

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