ChemSpider 2D Image | Betahistine | C8H12N2


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

More details:

Featured data source

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

Betahistine [Wiki]
2-Pyridineethanamine, N-methyl- [ACD/Index Name]
N-Methyl-2-(2-pyridinyl)ethanamin [German] [ACD/IUPAC Name]
N-Methyl-2-(2-pyridinyl)ethanamine [ACD/IUPAC Name]
N-Méthyl-2-(2-pyridinyl)éthanamine [French] [ACD/IUPAC Name]
Pyridine, 2-[2- (methylamino)ethyl]-
Suzutolon [Trade name]

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

BRN 0112294 [DBID]
CHEBI:35677 [DBID]
DivK1c_000602 [DBID]
KBio1_000602 [DBID]
KBio2_000754 [DBID]
KBio2_003322 [DBID]
KBio2_005890 [DBID]
KBio3_002630 [DBID]
KBioGR_000688 [DBID]
KBioSS_000754 [DBID]

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

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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