ChemSpider 2D Image | 3,3'-(1,3-Propanediyl)bis(4-hydroxy-4,5,5-trimethyl-1,3-oxazolidin-2-one) | C15H26N2O6

3,3'-(1,3-Propanediyl)bis(4-hydroxy-4,5,5-trimethyl-1,3-oxazolidin-2-one)

  • Molecular FormulaC15H26N2O6
  • Average mass330.377 Da
  • Monoisotopic mass330.179077 Da
  • ChemSpider ID3432532

More details:

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

2-Oxazolidinone, 3,3'-(1,3-propanediyl)bis[4-hydroxy-4,5,5-trimethyl- [ACD/Index Name]
3,3'-(1,3-Propandiyl)bis(4-hydroxy-4,5,5-trimethyl-1,3-oxazolidin-2-on) [German] [ACD/IUPAC Name]
3,3'-(1,3-Propanediyl)bis(4-hydroxy-4,5,5-trimethyl-1,3-oxazolidin-2-one) [ACD/IUPAC Name]
3,3'-(1,3-Propanediyl)bis(4-hydroxy-4,5,5-triméthyl-1,3-oxazolidin-2-one) [French] [ACD/IUPAC Name]
3,3'-propane-1,3-diylbis(4-hydroxy-4,5,5-trimethyl-1,3-oxazolidin-2-one)
4-hydroxy-3-[3-(4-hydroxy-4,5,5-trimethyl-2-oxo(1,3-oxazolidin-3-yl))propyl]-4 ,5,5-trimethyl-1,3-oxazolidin-2-one
4-hydroxy-3-[3-(4-hydroxy-4,5,5-trimethyl-2-oxo(1,3-oxazolidin-3-yl))propyl]-4,5,5-trimethyl-1,3-oxazolidin-2-one

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

A2695/0114758 [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: 581.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.8±6.0 kJ/mol
Flash Point: 305.5±30.1 °C
Index of Refraction: 1.509
Molar Refractivity: 81.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.89
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 2.14
ACD/KOC (pH 5.5): 60.02
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 2.14
ACD/KOC (pH 7.4): 60.02
Polar Surface Area: 100 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 272.4±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-012  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  146
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8728.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.568E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -10.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0136
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5272  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1446  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0635
   Biowin6 (MITI Non-Linear Model):   0.0402
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9003
 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):  2.08E-008 Pa (1.56E-010 mm Hg)
  Log Koa (Koawin est  ): 12.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  144 
       Octanol/air (Koa) model:  0.841 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0281 E-12 cm3/molecule-sec
      Half-Life =     0.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.931 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 = 0.874 (BCF = 7.478)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.361E+009  hours   (5.67E+007 days)
    Half-Life from Model Lake : 1.485E+010  hours   (6.186E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       0.0223          9.86         1000       
   Water     22.8            4.32e+003    1000       
   Soil      77.1            8.64e+003    1000       
   Sediment  0.0971          3.89e+004    0          
     Persistence Time: 2.91e+003 hr

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