ChemSpider 2D Image | 6874 | C8H10ClN3O

6874

  • Molecular FormulaC8H10ClN3O
  • Average mass199.637 Da
  • Monoisotopic mass199.051239 Da
  • ChemSpider ID64426

More details:



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

103878-84-8 [RN]
2-Pyridinecarboxamide, N-(2-aminoethyl)-5-chloro- [ACD/Index Name]
6874
LAZABEMIDE
N-(2-Aminoethyl)-5-chlor-2-pyridincarboxamid [German] [ACD/IUPAC Name]
N-(2-Aminoethyl)-5-chloro-2-pyridinecarboxamide [ACD/IUPAC Name]
N-(2-Aminoéthyl)-5-chloro-2-pyridinecarboxamide [French] [ACD/IUPAC Name]
N-(2-Aminoethyl)-5-chloropyridine-2-carboxamide
2-[(4-bromophenyl)methyl]-4-methylphenol
2-Pyridinecarboxamide [ACD/Index Name] [ACD/IUPAC Name]
More...

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

420HD787N9 [DBID]
CCRIS 7301 [DBID]
UNII:420HD787N9 [DBID]
UNII-420HD787N9 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Therapeutical Effect:

      anticholinesterase, antiAlzheimer Microsource [01505611]
    • Drug Status:

      USAN, INN, BAN Microsource [01505611]
    • Compound Source:

      synthetic; RO-19-6327/1000 Microsource [01505611]
    • Bio Activity:

      Lazabemide(Ro 19-6327/000) is selective, reversible monoamine oxidase B (MAO-B) inhibitor (IC50 values are 0.03 and > 100 ?M for MAO-B and MAO-A respectively).; IC50 value: 30 nM [1]; Target: MAO-B inhibitor; in vitro: The in vitro binding characteristics of both radiolabeled inhibitors revealed them to be selective, high-affinity ligands for the respective enzymes. MedChem Express HY-14201
      Monoamine Oxidase MedChem Express HY-14201
      Nueronal Signaling MedChem Express HY-14201
      Nueronal Signaling; MedChem Express HY-14201

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

Density: 1.3±0.1 g/cm3
Boiling Point: 397.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 194.2±26.5 °C
Index of Refraction: 1.572
Molar Refractivity: 51.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.01
ACD/LogD (pH 5.5): -2.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.18
Polar Surface Area: 68 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 155.1±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) =  0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-006  (Modified Grain method)
    Subcooled liquid VP: 3.85E-005 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):  1141
       log Kow used: 0.32 (estimated)
       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 :   6.44E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.512E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (KowWin est)
  Log Kaw used:  -13.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6795
   Biowin2 (Non-Linear Model)     :   0.5797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3074  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6243  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3743
   Biowin6 (MITI Non-Linear Model):   0.1095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4500
 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):  0.00513 Pa (3.85E-005 mm Hg)
  Log Koa (Koawin est  ): 13.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000584 
       Octanol/air (Koa) model:  19.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0207 
       Mackay model           :  0.0447 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.1315 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.046 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0327 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  309.8
      Log Koc:  2.491 

 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: 0.32 (estimated)

 Volatilization from Water:
    Henry LC:  6.44E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.285E+012  hours   (5.352E+010 days)
    Half-Life from Model Lake : 1.401E+013  hours   (5.839E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.09e-009       6.09         1000       
   Water     45.1            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 991 hr




                    

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