ChemSpider 2D Image | 1-{(2R)-2-[(2S)-2,6-Dimethyl-5-hepten-1-yl]-1,3-oxazolidin-3-yl}ethanone | C14H25NO2

1-{(2R)-2-[(2S)-2,6-Dimethyl-5-hepten-1-yl]-1,3-oxazolidin-3-yl}ethanone

  • Molecular FormulaC14H25NO2
  • Average mass239.354 Da
  • Monoisotopic mass239.188522 Da
  • ChemSpider ID809519
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

1-{(2R)-2-[(2S)-2,6-Dimethyl-5-hepten-1-yl]-1,3-oxazolidin-3-yl}ethanon [German] [ACD/IUPAC Name]
1-{(2R)-2-[(2S)-2,6-Dimethyl-5-hepten-1-yl]-1,3-oxazolidin-3-yl}ethanone [ACD/IUPAC Name]
1-{(2R)-2-[(2S)-2,6-Diméthyl-5-heptén-1-yl]-1,3-oxazolidin-3-yl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[(2R)-2-[(2S)-2,6-dimethyl-5-hepten-1-yl]-3-oxazolidinyl]- [ACD/Index Name]
1-[(2S)-2-[(2R)-2,6-dimethylhept-5-enyl]-1,3-oxazolidin-3-yl]ethanone
1-[(2S)-2-[(2R)-2,6-dimethylhept-5-enyl]-3-oxazolidinyl]ethanone
1-[(2S)-2-[(2R)-2,6-dimethylhept-5-enyl]oxazolidin-3-yl]ethanone
39785-81-4 [RN]
3-acetyl-2-(2,6-dimethyl-5-heptenyl)oxazolidine
UNII-U954AR693V

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

ZINC00519060 [DBID]
ZINC04026599 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 356.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 169.6±25.9 °C
Index of Refraction: 1.473
Molar Refractivity: 69.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 196.71
ACD/KOC (pH 5.5): 1525.89
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 196.71
ACD/KOC (pH 7.4): 1525.89
Polar Surface Area: 30 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 249.0±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.23E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000369 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):  41.1
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1907.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.073E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -5.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4964
   Biowin2 (Non-Linear Model)     :   0.2445
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6073  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2854
   Biowin6 (MITI Non-Linear Model):   0.1227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6693
 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):  0.0492 Pa (0.000369 mm Hg)
  Log Koa (Koawin est  ): 8.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.1E-005 
       Octanol/air (Koa) model:  0.000162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0022 
       Mackay model           :  0.00485 
       Octanol/air (Koa) model:  0.0128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.6086 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.799 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): 0.00353 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  358.8
      Log Koc:  2.555 

 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 = 1.841 (BCF = 69.42)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  7.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.228E+004  hours   (511.5 days)
    Half-Life from Model Lake :  1.34E+005  hours   (5585 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.0203          0.457        1000       
   Water     18.4            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  0.833           8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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