ChemSpider 2D Image | Muscarine | C9H20NO2

Muscarine

  • Molecular FormulaC9H20NO2
  • Average mass174.260 Da
  • Monoisotopic mass174.148849 Da
  • ChemSpider ID8949
  • Charge - Charge

    defined stereocentres - 3 of 3 defined stereocentres


More details:



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

Muscarine [Wiki]
(+)-Muscarine
[2S-(2a,4b,5a)]-Tetrahydro-4-hydroxy-N,N,N,5-tetramethyl-2-furanmethanaminium
2,5-Anhydro-1,4,6-trideoxy-6-(trimethylammonio)-D-ribo-hexitol [ACD/IUPAC Name]
2,5-Anhydro-1,4,6-tridesoxy-6-(trimethylammonio)-D-ribo-hexitol [German] [ACD/IUPAC Name]
2,5-Anhydro-1,4,6-tridésoxy-6-(triméthylammonio)-D-ribo-hexitol [French] [ACD/IUPAC Name]
206-094-1 [EINECS]
300-54-9 [RN]
D-ribo-Hexitol, 2,5-anhydro-1,4,6-trideoxy-6-(trimethylammonio)- [ACD/Index Name]
L-(+)-Muscarine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C07473 [DBID]
Lopac-M-104 [DBID]
NCGC00015625-01 [DBID]

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: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -2.79
ACD/LogD (pH 5.5): -2.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 29 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) =  -3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-009  (Modified Grain method)
    Subcooled liquid VP: 4.98E-008 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: -3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.829E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.53  (KowWin est)
  Log Kaw used:  -16.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4760
   Biowin2 (Non-Linear Model)     :   0.1446
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9654  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7160  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4552
   Biowin6 (MITI Non-Linear Model):   0.2694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0201
 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):  6.64E-006 Pa (4.98E-008 mm Hg)
  Log Koa (Koawin est  ): 13.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.452 
       Octanol/air (Koa) model:  5.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.0386 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.982 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -3.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.509E+015  hours   (1.046E+014 days)
    Half-Life from Model Lake : 2.738E+016  hours   (1.141E+015 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       1.58e-010       5.96         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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