ChemSpider 2D Image | 3-[2-(Adamantan-1-yloxy)-ethyl]-4-hydroxy-4,5-dimethyl-5-(4-methyl-pent-3-enyl)-oxazolidin-2-one | C23H37NO4

3-[2-(Adamantan-1-yloxy)-ethyl]-4-hydroxy-4,5-dimethyl-5-(4-methyl-pent-3-enyl)-oxazolidin-2-one

  • Molecular FormulaC23H37NO4
  • Average mass391.544 Da
  • Monoisotopic mass391.272247 Da
  • ChemSpider ID508064

More details:

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

2-Oxazolidinone, 4-hydroxy-4,5-dimethyl-5-(4-methyl-3-penten-1-yl)-3-[2-(tricyclo[3.3.1.13,7]dec-1-yloxy)ethyl]- [ACD/Index Name]
3-[2-(Adamantan-1-yloxy)ethyl]-4-hydroxy-4,5-dimethyl-5-(4-methyl-3-penten-1-yl)-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
3-[2-(Adamantan-1-yloxy)ethyl]-4-hydroxy-4,5-dimethyl-5-(4-methyl-3-penten-1-yl)-1,3-oxazolidin-2-one [ACD/IUPAC Name]
3-[2-(Adamantan-1-yloxy)éthyl]-4-hydroxy-4,5-diméthyl-5-(4-méthyl-3-pentén-1-yl)-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
3-[2-(Adamantan-1-yloxy)ethyl]-4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-en-1-yl)-1,3-oxazolidin-2-one
3-[2-(Adamantan-1-yloxy)-ethyl]-4-hydroxy-4,5-dimethyl-5-(4-methyl-pent-3-enyl)-oxazolidin-2-one
3-(2-adamantanyloxyethyl)-4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-enyl)-1,3-oxazolidin-2-one
3-[2-(1-Adamantyloxy)ethyl]-4-hydroxy-4,5-dimethyl-5-(4-methyl-3-pentenyl)-1,3-oxazolidin-2-one
3-[2-(1-adamantyloxy)ethyl]-4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-en-1-yl)-1,3-oxazolidin-2-one
4-hydroxy-4,5-dimethyl-5-(4-methylpent-3-en-1-yl)-3-[2-(tricyclo[3.3.1.13,7]dec-1-yloxy)ethyl]-1,3-oxazolidin-2-one

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

A2712/0115369 [DBID]
EU-0019557 [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: 543.0±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: 282.2±28.7 °C
Index of Refraction: 1.554
Molar Refractivity: 109.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4234.53
ACD/KOC (pH 5.5): 13729.68
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4234.51
ACD/KOC (pH 7.4): 13729.61
Polar Surface Area: 59 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 340.0±5.0 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) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.86E-012  (Modified Grain method)
    Subcooled liquid VP: 5.56E-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):  0.03604
       log Kow used: 5.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.807E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -9.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2585
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6421  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0064  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0693
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3134
 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):  7.41E-008 Pa (5.56E-010 mm Hg)
  Log Koa (Koawin est  ): 15.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.5 
       Octanol/air (Koa) model:  386 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.9153 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.845 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  3507
      Log Koc:  3.545 

 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 = 3.791 (BCF = 6187)
       log Kow used: 5.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.103E+008  hours   (4.597E+006 days)
    Half-Life from Model Lake : 1.204E+009  hours   (5.015E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  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       0.00236         0.464        1000       
   Water     1.87            4.32e+003    1000       
   Soil      51.9            8.64e+003    1000       
   Sediment  46.2            3.89e+004    0          
     Persistence Time: 8.59e+003 hr

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