ChemSpider 2D Image | (5R)-3-[6-(Cyclopropylmethoxy)-2-naphthyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one | C19H21NO4

(5R)-3-[6-(Cyclopropylmethoxy)-2-naphthyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one

  • Molecular FormulaC19H21NO4
  • Average mass327.374 Da
  • Monoisotopic mass327.147064 Da
  • ChemSpider ID2336019
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(5R)-3-[6-(Cyclopropylmethoxy)-2-naphthyl]-5-(methoxymethyl)-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
(5R)-3-[6-(Cyclopropylmethoxy)-2-naphthyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one [ACD/IUPAC Name]
(5R)-3-[6-(Cyclopropylméthoxy)-2-naphtyl]-5-(méthoxyméthyl)-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
2-Oxazolidinone, 3-[6-(cyclopropylmethoxy)-2-naphthalenyl]-5-(methoxymethyl)-, (5R)- [ACD/Index Name]
(R)-3-(6-(Cyclopropylmethoxy)-2-naphthalenyl)-5-(methoxymethyl)-2-oxazolidinone
135204-83-0 [RN]
2-Oxazolidinone, 3-(6-(cyclopropylmethoxy)-2-naphthalenyl)-5-(methoxymethyl)-, (R)-

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

T 794 [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: 474.6±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 240.8±21.2 °C
Index of Refraction: 1.609
Molar Refractivity: 91.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 353.03
ACD/KOC (pH 5.5): 2319.15
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 353.03
ACD/KOC (pH 7.4): 2319.15
Polar Surface Area: 48 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 262.8±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-009  (Modified Grain method)
    Subcooled liquid VP: 1.21E-007 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):  1.036
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.64713 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.732E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -9.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4558
   Biowin2 (Non-Linear Model)     :   0.1404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3622  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6364  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1240
   Biowin6 (MITI Non-Linear Model):   0.0376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1245
 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):  1.61E-005 Pa (1.21E-007 mm Hg)
  Log Koa (Koawin est  ): 13.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.186 
       Octanol/air (Koa) model:  12.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.87 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.4033 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6326
      Log Koc:  3.801 

 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 = 2.828 (BCF = 672.4)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.789E+007  hours   (2.412E+006 days)
    Half-Life from Model Lake : 6.315E+008  hours   (2.631E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.00126         1.7          1000       
   Water     9.88            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  8.89            8.1e+003     0          
     Persistence Time: 1.99e+003 hr




                    

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