ChemSpider 2D Image | Methantheline | C21H26NO3

Methantheline

  • Molecular FormulaC21H26NO3
  • Average mass340.435 Da
  • Monoisotopic mass340.190735 Da
  • ChemSpider ID3955
  • Charge - Charge


More details:






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

Methantheline [Wiki]
5818-17-7 [RN]
Ethanaminium, N,N-diethyl-N-methyl-2-((9H-xanthen-9-ylcarbonyl)oxy)-
Ethanaminium, N,N-diethyl-N-methyl-2-[(9H-xanthen-9-ylcarbonyl)oxy]- [ACD/Index Name]
N,N-Diethyl-N-methyl-2-[(9H-xanthen-9-ylcarbonyl)oxy]ethanaminium [ACD/IUPAC Name]
N,N-Diethyl-N-methyl-2-[(9H-xanthen-9-ylcarbonyl)oxy]ethanaminium [German] [ACD/IUPAC Name]
N,N-Diéthyl-N-méthyl-2-[(9H-xanthén-9-ylcarbonyl)oxy]éthanaminium [French] [ACD/IUPAC Name]
Banthin
Banthine [Trade name]
Gastrin I
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

36EI79TX7I [DBID]
C07849 [DBID]
MTB 51 [DBID]
NCGC00016239-01 [DBID]
nchembio747-comp13 [DBID]
NSC32145 [DBID]
Prestwick0_001066 [DBID]
Prestwick1_001066 [DBID]
SPBio_002966 [DBID]
UNII:36EI79TX7I [DBID]
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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: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -1.26
ACD/LogD (pH 5.5): -0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.39
ACD/LogD (pH 7.4): -0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.39
Polar Surface Area: 36 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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-012  (Modified Grain method)
    Subcooled liquid VP: 2.82E-010 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):  18.78
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0038748 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.481E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -15.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9462
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4541  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5941  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4839
   Biowin6 (MITI Non-Linear Model):   0.4307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2313
 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):  3.76E-008 Pa (2.82E-010 mm Hg)
  Log Koa (Koawin est  ): 16.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  79.8 
       Octanol/air (Koa) model:  2.1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.9374 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.921 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.734E+005
      Log Koc:  5.239 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.871E-002  L/mol-sec
  Kb Half-Life at pH 8:     207.244  days   
  Kb Half-Life at pH 7:       5.674  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.202E+013  hours   (3.001E+012 days)
    Half-Life from Model Lake : 7.857E+014  hours   (3.274E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       8.43e-007       5.84         1000       
   Water     28.5            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.28e+003 hr




                    

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