ChemSpider 2D Image | Cevimeline | C10H17NOS

Cevimeline

  • Molecular FormulaC10H17NOS
  • Average mass199.313 Da
  • Monoisotopic mass199.103088 Da
  • ChemSpider ID2583

More details:

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

124620-88-8 [RN]
2'-Methylspiro[4-azabicyclo[2.2.2]octane-2,5'-[1,3]oxathiolane] [ACD/IUPAC Name]
Cevimeline [INN] [Wiki]
Spiro[1-azabicyclo[2.2.2]octane-3,5'-[1,3]oxathiolane], 2'-methyl- [ACD/Index Name]
(2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane]
2'-methyl-(2'S)-spiro[4-azabicyclo[2.2.2]octane-2,5'-(dihydro[1,3]oxathiolane)]
2-Methyl-1'-azaspiro[[1,3]oxathiolane-5,3'-bicyclo[2.2.2]octane]
5'-METHYL-4-AZASPIRO[BICYCLO[2.2.2]OCTANE-2,2'-[1,4]OXATHIOLANE]
Cevimeline (INN)
D07667
More...

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

AF-102B [DBID]
K9V0CDQ56E [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: 308.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 140.4±27.9 °C
Index of Refraction: 1.586
Molar Refractivity: 55.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): -1.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.56
Polar Surface Area: 38 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 46.1±5.0 dyne/cm
Molar Volume: 166.2±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00346  (Modified Grain method)
    Subcooled liquid VP: 0.0104 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):  4.081e+004
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55941 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.223E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -7.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0839
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2831  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1090  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2471
   Biowin6 (MITI Non-Linear Model):   0.0694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5510
 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):  1.39 Pa (0.0104 mm Hg)
  Log Koa (Koawin est  ): 8.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-006 
       Octanol/air (Koa) model:  6.19E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-005 
       Mackay model           :  0.000173 
       Octanol/air (Koa) model:  0.00493 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.1299 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.866 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  212.9
      Log Koc:  2.328 

 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 = 0.239 (BCF = 1.735)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.134E+005  hours   (2.139E+004 days)
    Half-Life from Model Lake : 5.601E+006  hours   (2.334E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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          1.73         1000       
   Water     38.8            900          1000       
   Soil      61.1            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

Click to predict properties on the Chemicalize site


Advertisement