ChemSpider 2D Image | Betahistine | C8H12N2

Betahistine

  • Molecular FormulaC8H12N2
  • Average mass136.194 Da
  • Monoisotopic mass136.100052 Da
  • ChemSpider ID2276

More details:



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

Betahistine [INN] [Wiki]
2-(2-METHYLAMINOETHYL)PYRIDINE
2-(b-Methylaminoethyl)pyridine
227-086-4 [EINECS]
2-Pyridineethanamine, N-methyl- [ACD/Index Name]
5638-76-6 [RN]
betahistina [Spanish] [INN]
bétahistine [French] [INN]
betahistinum [Latin] [INN]
methyl[2-(pyridin-2-yl)ethyl]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1502 [DBID]
BRN 0112294 [DBID]
CCRIS 4693 [DBID]
CHEBI:35677 [DBID]
DivK1c_000602 [DBID]
KBio1_000602 [DBID]
KBio2_000754 [DBID]
KBio2_003322 [DBID]
KBio2_005890 [DBID]
KBio3_002630 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      N07CA01 Wikidata Q368995
    • Chemical Class:

      An aminoalkylpyridine that is pyridine substituted by a 2-(methylamino)ethyl group at position 2. It acts as a histamine agonist and a vasodilator, and is thought to improve the microcirculation of th e labyrinth, resulting in reduced endolymphatic pressure. It is used (generally as the hydrochloride or mesylate salt) to reduce the symptoms of vertigo, tinnitus, and hearing loss associated with M<a cute>e</acute>ni<grave>e</grave>re's disease. ChEBI CHEBI:35677
      An aminoalkylpyridine that is pyridine substituted by a 2-(methylamino)ethyl group at position 2. It acts as a histamine agonist and a vasodilator, and is thought to improve the microcirculation of th e labyrinth, resulting in reduced endolymphatic pressure. It is used (generally as the hydrochloride or mesylate salt) to reduce the symptoms of vertigo, tinnitus, and hearing loss associated with Men iere's disease. ChEBI CHEBI:35677
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 210.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.7±3.0 kJ/mol
Flash Point: 96.7±0.0 °C
Index of Refraction: 1.510
Molar Refractivity: 42.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.10
ACD/LogD (pH 5.5): -2.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 25 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 140.8±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) =  0.48
    Log Kow (Exper. database match) =  0.68
       Exper. Ref:  Young,RC et al. (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.133  (Modified Grain method)
    BP  (exp database):  113-114 @ 30 mm Hg deg C
    Subcooled liquid VP: 0.141 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: 0.68 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-009  atm-m3/mole
   Group Method:   6.58E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.383E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (exp database)
  Log Kaw used:  -7.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7366
   Biowin2 (Non-Linear Model)     :   0.7547
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6336  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6072  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3337
   Biowin6 (MITI Non-Linear Model):   0.2066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0973
 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):  18.8 Pa (0.141 mm Hg)
  Log Koa (Koawin est  ): 7.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E-007 
       Octanol/air (Koa) model:  1.23E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.76E-006 
       Mackay model           :  1.28E-005 
       Octanol/air (Koa) model:  0.000986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.0170 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.26E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  994.2
      Log Koc:  2.997 

 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: 0.68 (expkow database)

 Volatilization from Water:
    Henry LC:  6.58E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.038E+006  hours   (4.327E+004 days)
    Half-Life from Model Lake : 1.133E+007  hours   (4.72E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00857         3.33         1000       
   Water     43.7            900          1000       
   Soil      56.2            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 992 hr




                    

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