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ChemSpider 2D Image | 3-[2-(1-Cyclohexen-1-yl)ethyl]-5-(iodomethyl)-1,3-oxazolidin-2-one | C12H18INO2

3-[2-(1-Cyclohexen-1-yl)ethyl]-5-(iodomethyl)-1,3-oxazolidin-2-one

  • Molecular FormulaC12H18INO2
  • Average mass335.181 Da
  • Monoisotopic mass335.038208 Da
  • ChemSpider ID17250636

More details:

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

2-Oxazolidinone, 3-[2-(1-cyclohexen-1-yl)ethyl]-5-(iodomethyl)- [ACD/Index Name]
3-[2-(1-Cyclohexen-1-yl)ethyl]-5-(iodmethyl)-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
3-[2-(1-Cyclohexen-1-yl)ethyl]-5-(iodomethyl)-1,3-oxazolidin-2-one [ACD/IUPAC Name]
3-[2-(1-Cyclohexén-1-yl)éthyl]-5-(iodométhyl)-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
3-[2-(Cyclohex-1-en-1-yl)ethyl]-5-(iodomethyl)-1,3-oxazolidin-2-one
918826-40-1 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 459.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 231.9±24.0 °C
Index of Refraction: 1.567
Molar Refractivity: 71.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 350.03
ACD/KOC (pH 5.5): 2305.01
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 350.03
ACD/KOC (pH 7.4): 2305.01
Polar Surface Area: 30 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 218.5±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-006  (Modified Grain method)
    Subcooled liquid VP: 1.32E-005 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):  0.905
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.361E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -5.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6675
   Biowin2 (Non-Linear Model)     :   0.3227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4117  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5578  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0630
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2799
 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):  0.00176 Pa (1.32E-005 mm Hg)
  Log Koa (Koawin est  ): 10.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0017 
       Octanol/air (Koa) model:  0.00863 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.058 
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  0.408 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.9839 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.126 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): 0.089 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3114
      Log Koc:  3.493 

 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 = 2.838 (BCF = 689.4)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.87E+004  hours   (1612 days)
    Half-Life from Model Lake : 4.223E+005  hours   (1.76E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.0178          0.498        1000       
   Water     14.3            900          1000       
   Soil      72.3            1.8e+003     1000       
   Sediment  13.4            8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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