ChemSpider 2D Image | Norpyridostigmine | C8H10N2O2

Norpyridostigmine

  • Molecular FormulaC8H10N2O2
  • Average mass166.177 Da
  • Monoisotopic mass166.074234 Da
  • ChemSpider ID89255

More details:

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

257-297-7 [EINECS]
3-Pyridinyl dimethylcarbamate
3-Pyridinyl-dimethylcarbamat [German] [ACD/IUPAC Name]
51581-32-9 [RN]
Carbamic acid, dimethyl-, 3-pyridinyl ester
Carbamic acid, N,N-dimethyl-, 3-pyridinyl ester [ACD/Index Name]
Diméthylcarbamate de 3-pyridinyle [French] [ACD/IUPAC Name]
Norpyridostigmine
Pyridin-3-yl dimethylcarbamate [ACD/IUPAC Name]
Pyridin-3-yl-dimethylcarbamat
More...

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

49I1A7125L [DBID]
CCRIS 4693 [DBID]
NSC168373 [DBID]
UNII:49I1A7125L [DBID]
UNII-49I1A7125L [DBID]
ZINC00013539 [DBID]
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 258.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 109.8±22.3 °C
Index of Refraction: 1.524
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 2.08
ACD/KOC (pH 5.5): 58.38
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 2.11
ACD/KOC (pH 7.4): 59.44
Polar Surface Area: 42 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 144.0±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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0259  (Modified Grain method)
    Subcooled liquid VP: 0.0395 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):  2.956e+004
       log Kow used: 0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6601e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.23E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.916E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -8.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5934
   Biowin2 (Non-Linear Model)     :   0.5051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5711  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7829  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1745
   Biowin6 (MITI Non-Linear Model):   0.1427
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9363
 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):  5.27 Pa (0.0395 mm Hg)
  Log Koa (Koawin est  ): 8.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.7E-007 
       Octanol/air (Koa) model:  0.00016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.06E-005 
       Mackay model           :  4.56E-005 
       Octanol/air (Koa) model:  0.0126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1216 E-12 cm3/molecule-sec
      Half-Life =     2.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.061 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.31E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  240
      Log Koc:  2.380 

 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: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  9.23E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.177E+006  hours   (3.407E+005 days)
    Half-Life from Model Lake : 8.921E+007  hours   (3.717E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00127         50.1         1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 994 hr

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