ChemSpider 2D Image | Bethanechol | C7H17N2O2

Bethanechol

  • Molecular FormulaC7H17N2O2
  • Average mass161.221 Da
  • Monoisotopic mass161.128448 Da
  • ChemSpider ID2280
  • Charge - Charge


More details:






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

Bethanechol [Wiki]
1-Propanaminium, 2-((aminocarbonyl)oxy)-N,N,N-trimethyl-
1-Propanaminium, 2-(hydroxyiminomethoxy)-N,N,N-trimethyl- [ACD/Index Name]
1-Propanaminium, 2-[(aminocarbonyl)oxy]-N,N,N-trimethyl- [ACD/Index Name]
2-(Carbamoyloxy)-N,N,N-trimethyl-1-propanaminium [ACD/IUPAC Name]
2-(Carbamoyloxy)-N,N,N-trimethyl-1-propanaminium [German] [ACD/IUPAC Name]
2-(Carbamoyloxy)-N,N,N-triméthyl-1-propanaminium [French] [ACD/IUPAC Name]
2-[Hydroxy(imino)methoxy]-N,N,N-trimethyl-1-propanaminium [German] [ACD/IUPAC Name]
2-[Hydroxy(imino)methoxy]-N,N,N-trimethyl-1-propanaminium [ACD/IUPAC Name]
2-[Hydroxy(imino)méthoxy]-N,N,N-triméthyl-1-propanaminium [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:004F72P8F4 [DBID]
004F72P8F4 [DBID]
1773706 [DBID]
BRN 1773706 [DBID]
C06850 [DBID]
DivK1c_000179 [DBID]
KBio1_000179 [DBID]
KBio2_000504 [DBID]
KBio2_003072 [DBID]
KBio2_005640 [DBID]
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  • Miscellaneous
    • Chemical Class:

      The carbamic acid ester of 2-methylcholine. A slowly hydrolysed muscarinic agonist with no nicotinic effects, it is used as its chloride salt to increase smooth muscle tone, as in the gastrointestinal tract following abdominal surgery, treatment of gastro-oesophageal reflux disease, and as an alternative to catheterisation in the treatment of non-obstructive urinary retention. ChEBI CHEBI:3084

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -3.91
ACD/LogD (pH 5.5): -4.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 53 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) =  -3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-007  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  1e+006
       log Kow used: -3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9789.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.116E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.37  (KowWin est)
  Log Kaw used:  -15.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7503
   Biowin2 (Non-Linear Model)     :   0.8492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7962  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8088  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1801
   Biowin6 (MITI Non-Linear Model):   0.2597
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0598
 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):  0.00153 Pa (1.15E-005 mm Hg)
  Log Koa (Koawin est  ): 12.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00196 
       Octanol/air (Koa) model:  0.649 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.066 
       Mackay model           :  0.135 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7995 E-12 cm3/molecule-sec
      Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.457 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.66
      Log Koc:  1.660 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.602E-005  L/mol-sec
  Kb Half-Life at pH 8:     332.653  years  
  Kb Half-Life at pH 7:    3326.534  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.882E+014  hours   (7.842E+012 days)
    Half-Life from Model Lake : 2.053E+015  hours   (8.555E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.01e-010       8.91         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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