Found 60 results

Search term: MF = 'C_{24}H_{37}NO_{7}'
ChemSpider 2D Image | 3-{[6-(10-Hydroxydecylidene)-3-oxo-3,6-dihydro-2H-pyran-2-yl](methoxy)acetyl}-4-isopropyl-1,3-oxazolidin-2-one | C24H37NO7

3-{[6-(10-Hydroxydecylidene)-3-oxo-3,6-dihydro-2H-pyran-2-yl](methoxy)acetyl}-4-isopropyl-1,3-oxazolidin-2-one

  • Molecular FormulaC24H37NO7
  • Average mass451.553 Da
  • Monoisotopic mass451.256989 Da
  • ChemSpider ID3606530

More details:

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

2-Oxazolidinone, 3-[2-[3,6-dihydro-6-(10-hydroxydecylidene)-3-oxo-2H-pyran-2-yl]-2-methoxyacetyl]-4-(1-methylethyl)- [ACD/Index Name]
3-{[6-(10-Hydroxydecyliden)-3-oxo-3,6-dihydro-2H-pyran-2-yl](methoxy)acetyl}-4-isopropyl-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
3-{[6-(10-Hydroxydecylidene)-3-oxo-3,6-dihydro-2H-pyran-2-yl](methoxy)acetyl}-4-isopropyl-1,3-oxazolidin-2-one [ACD/IUPAC Name]
3-{2-[6-(10-Hydroxydécylidène)-3-oxo-3,6-dihydro-2H-pyran-2-yl]-2-méthoxyacétyl}-4-isopropyl-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 606.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.4±6.0 kJ/mol
Flash Point: 320.6±30.1 °C
Index of Refraction: 1.543
Molar Refractivity: 120.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.94
ACD/KOC (pH 5.5): 986.45
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.94
ACD/KOC (pH 7.4): 986.45
Polar Surface Area: 102 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 381.7±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.38E-017  (Modified Grain method)
    Subcooled liquid VP: 3.09E-014 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):  0.1978
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.741 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.916E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -12.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0034
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3214  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2840  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0584
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5357
 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):  4.12E-012 Pa (3.09E-014 mm Hg)
  Log Koa (Koawin est  ): 17.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28E+005 
       Octanol/air (Koa) model:  7.43E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 324.2110 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.753 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.325001 E-17 cm3/molecule-sec
      Half-Life =     0.044 Days (at 7E11 mol/cm3)
      Half-Life =      1.045 Hrs
   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    :  35.98
      Log Koc:  1.556 

 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 = 1.787 (BCF = 61.21)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.541E+011  hours   (1.892E+010 days)
    Half-Life from Model Lake : 4.953E+012  hours   (2.064E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.0172          0.45         1000       
   Water     14.9            900          1000       
   Soil      73.1            1.8e+003     1000       
   Sediment  12              8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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