ChemSpider 2D Image | lavoltidine | C19H29N5O2

lavoltidine

  • Molecular FormulaC19H29N5O2
  • Average mass359.466 Da
  • Monoisotopic mass359.232117 Da
  • ChemSpider ID50093

More details:






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

[1-Methyl-5-({3-[3-(1-piperidinylmethyl)phenoxy]propyl}amino)-1H-1,2,4-triazol-3-yl]methanol [ACD/IUPAC Name]
[1-Methyl-5-({3-[3-(1-piperidinylmethyl)phenoxy]propyl}amino)-1H-1,2,4-triazol-3-yl]methanol [German] [ACD/IUPAC Name]
[1-Méthyl-5-({3-[3-(1-pipéridinylméthyl)phénoxy]propyl}amino)-1H-1,2,4-triazol-3-yl]méthanol [French] [ACD/IUPAC Name]
[1-methyl-5-({3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}amino)-1H-1,2,4-triazol-3-yl]methanol
1H-1,2,4-Triazole-3-methanol, 1-methyl-5-[[3-[3-(1-piperidinylmethyl)phenoxy]propyl]amino]- [ACD/Index Name]
1-Methyl-5-((3-(3-(1-piperidinylmethyl)phenoxy)propyl)amino)-1H-1,2,4-triazole-3-methanol
76956-02-0 [RN]
lavoltidina [Spanish] [INN]
lavoltidina
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5272 [DBID]
CHEBI:6550 [DBID]
AH 23844 [DBID]
C11805 [DBID]
  • Miscellaneous
    • Chemical Class:

      A triazole that consists of 1,2,4-triazole bearing a methyl substituent at position 1, a hydroxymethyl substituent at position 3 and a {3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}amino group at positio n 5. A highly potent and selective H<smallsub>2</smallsub>-receptor antagonist. ChEBI CHEBI:6550
      A triazole that consists of 1,2,4-triazole bearing a methyl substituent at position 1, a hydroxymethyl substituent at position 3 and a {3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}amino group at positio n 5. A highly potent and selective H2-receptor antagonist. ChEBI CHEBI:6550

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

Density: 1.2±0.1 g/cm3
Boiling Point: 566.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 296.6±32.9 °C
Index of Refraction: 1.614
Molar Refractivity: 101.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): -1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.92
Polar Surface Area: 75 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 48.3±7.0 dyne/cm
Molar Volume: 291.5±7.0 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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-012  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  138.5
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43685 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.933E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -15.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4280
   Biowin2 (Non-Linear Model)     :   0.0542
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1169  (months      )
   Biowin4 (Primary Survey Model) :   3.1393  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0747
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2039
 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):  2.64E-008 Pa (1.98E-010 mm Hg)
  Log Koa (Koawin est  ): 18.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  114 
       Octanol/air (Koa) model:  1.53E+006 
   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 = 179.0854 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.717 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    :  9164
      Log Koc:  3.962 

 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 = 0.995 (BCF = 9.895)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.529E+014  hours   (1.054E+013 days)
    Half-Life from Model Lake : 2.759E+015  hours   (1.149E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       1.38e-007       1.43         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.296           1.3e+004     0          
     Persistence Time: 2.7e+003 hr




                    

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