ChemSpider 2D Image | 1-{[(2,6-Dimethyl-4-morpholinyl)sulfonyl]methyl}-7,7-dimethylbicyclo[2.2.1]heptan-2-one | C16H27NO4S

1-{[(2,6-Dimethyl-4-morpholinyl)sulfonyl]methyl}-7,7-dimethylbicyclo[2.2.1]heptan-2-one

  • Molecular FormulaC16H27NO4S
  • Average mass329.455 Da
  • Monoisotopic mass329.166077 Da
  • ChemSpider ID2594051

More details:

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

1-{[(2,6-Dimethyl-4-morpholinyl)sulfonyl]methyl}-7,7-dimethylbicyclo[2.2.1]heptan-2-on [German] [ACD/IUPAC Name]
1-{[(2,6-Dimethyl-4-morpholinyl)sulfonyl]methyl}-7,7-dimethylbicyclo[2.2.1]heptan-2-one [ACD/IUPAC Name]
1-{[(2,6-Diméthyl-4-morpholinyl)sulfonyl]méthyl}-7,7-diméthylbicyclo[2.2.1]heptan-2-one [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptan-2-one, 1-[[(2,6-dimethyl-4-morpholinyl)sulfonyl]methyl]-7,7-dimethyl- [ACD/Index Name]
1-{[(2,6-dimethylmorpholin-4-yl)sulfonyl]methyl}-7,7-dimethylbicyclo[2.2.1]heptan-2-one

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

A3829/0162648 [DBID]
IFLab1_005689 [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: 450.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 226.1±31.5 °C
Index of Refraction: 1.544
Molar Refractivity: 84.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.75
ACD/KOC (pH 5.5): 261.67
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.75
ACD/KOC (pH 7.4): 261.67
Polar Surface Area: 72 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 267.7±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.32E-008  (Modified Grain method)
    Subcooled liquid VP: 2.35E-006 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):  95.93
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7676 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.856E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -8.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1177
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0157  (months      )
   Biowin4 (Primary Survey Model) :   3.0336  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1735
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2555
 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):  0.000313 Pa (2.35E-006 mm Hg)
  Log Koa (Koawin est  ): 10.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00957 
       Octanol/air (Koa) model:  0.00933 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.257 
       Mackay model           :  0.434 
       Octanol/air (Koa) model:  0.427 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.5729 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.449 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.345 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  211
      Log Koc:  2.324 

 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 = 1.043 (BCF = 11.05)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.083E+006  hours   (3.785E+005 days)
    Half-Life from Model Lake : 9.909E+007  hours   (4.129E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       0.00107         2.9          1000       
   Water     18.2            1.44e+003    1000       
   Soil      81.7            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.13e+003 hr

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