ChemSpider 2D Image | Pyridostigmine | C9H13N2O2

Pyridostigmine

  • Molecular FormulaC9H13N2O2
  • Average mass181.211 Da
  • Monoisotopic mass181.097153 Da
  • ChemSpider ID4817
  • Charge - Charge


More details:






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

155-97-5 [RN]
3-[(Dimethylcarbamoyl)oxy]-1-methylpyridinium [ACD/IUPAC Name]
3-[(Dimethylcarbamoyl)oxy]-1-methylpyridinium [German] [ACD/IUPAC Name]
3-[(Diméthylcarbamoyl)oxy]-1-méthylpyridinium [French] [ACD/IUPAC Name]
3-Dimethylcarbamoyloxy-1-methyl-pyridinium
5-21-02-00078 (Beilstein Handbook Reference) [Beilstein]
Mestinon [Trade name]
Pyridinium, 3-(((dimethylamino)carbonyl)oxy)-1-methyl- (9CI)
Pyridinium, 3-[[(dimethylamino)carbonyl]oxy]-1-methyl- [ACD/Index Name]
Pyridostigmine [Wiki]
More...

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

AQ-776/42801589 [DBID]
BRN 1428269 [DBID]
C07410 [DBID]
DivK1c_000207 [DBID]
KBio1_000207 [DBID]
KBio2_002083 [DBID]
KBio2_004651 [DBID]
KBio2_007219 [DBID]
KBio3_002982 [DBID]
KBioSS_002083 [DBID]
More...

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -4.31
ACD/LogD (pH 5.5): -3.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 33 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00909  (Modified Grain method)
    Subcooled liquid VP: 0.0175 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):  8541
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9455e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.538E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -7.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7408
   Biowin2 (Non-Linear Model)     :   0.8092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7520  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7799  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1637
   Biowin6 (MITI Non-Linear Model):   0.1483
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2156
 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):  2.33 Pa (0.0175 mm Hg)
  Log Koa (Koawin est  ): 8.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-006 
       Octanol/air (Koa) model:  2.65E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.64E-005 
       Mackay model           :  0.000103 
       Octanol/air (Koa) model:  0.00212 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2576 E-12 cm3/molecule-sec
      Half-Life =     2.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.413 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.46E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  388.6
      Log Koc:  2.590 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.061E-005  L/mol-sec
  Kb Half-Life at pH 8:     717.616  years  
  Kb Half-Life at pH 7:    7176.159  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.001E+005  hours   (1.667E+004 days)
    Half-Life from Model Lake : 4.365E+006  hours   (1.819E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0439          48.8         1000       
   Water     35.1            360          1000       
   Soil      64.7            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 602 hr




                    

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