ChemSpider 2D Image | Alda-1 | C15H11Cl2NO3

Alda-1

  • Molecular FormulaC15H11Cl2NO3
  • Average mass324.159 Da
  • Monoisotopic mass323.011597 Da
  • ChemSpider ID726276

More details:

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

349438-38-6 [RN]
Alda-1
Benzamide, N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichloro- [ACD/Index Name]
MFCD02055160
N-(1,3-Benzodioxol-5-ylmethyl)-2,6-dichlorbenzamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-2,6-dichlorobenzamide [French] [ACD/IUPAC Name]
N-(2H-1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2,6-dichlorobenzamide
[349438-38-6] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03033413 [DBID]
ZINC00355432 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Dehydrogenase agonist TargetMol T2662

    • Bio Activity:

      Activator of aldehyde dehydrogenase 2 (ALDH2). Increases activity of wild-type ALDH2*1 and variant ALDH2*2 (by ~2-fold and 11-fold respectively). Capable of partly restoring mutant ALDH2*2 activity; p rotective against cardiac ischemia. Tocris Bioscience 4005
      Activator of aldehyde dehydrogenase 2 (ALDH2). Increases activity of wild-type ALDH2*1 and variant ALDH2*2 (by ~2-fold and 11-fold respectively). Capable of partly restoring mutant ALDH2*2 activity; protective against cardiac ischemia. Tocris Bioscience 4005
      Alda-1 is an ALDH2 agonist, cell-permeable activator of both the wild-type ALDH2*1 and the asian E487K mutant ALDH2*2 forms of mitochondrial aldehyde dehydrogenase 2 (mtALDH2).;Target: ALDH2;In vitro: ALDH2 is the oxidative enzyme, which removes the ethanol metabolite acetaldehyde and other aliphatic aldehydes. Also. ALDH2 is involved in bioconversion of vasodilator nitroglycerin to nitric oxide. Alda-1 increases acetaldehyde oxidation by ALDH2*1 (wild type) and ALDH2*2 9 Asian variant) approximately 1.5- and 6-fold, respectively. Alda-1 stimulates acetaldehyde oxidation by ALDH2 by improving NAD binding. Alda-1 activates wild-type ALDH2 and restores near wild-type activity to ALDH2*2. ;In vivo: Alda-1 inhibits atherosclerosis and attenuates NAFLD in apoE-/- mice. The treatment with Alda-1 results in a significant decrease of TG level in liver of apoE-/- mice. MedChem Express HY-18936
      Aldehyde Dehydrogenase Tocris Bioscience 4005
      Aldehyde dehydrogenase (ALDH) MedChem Express HY-18936
      ALDH2 TargetMol T2662
      ALDH2 activator; cardioprotective Tocris Bioscience 4005
      Dehydrogenases Tocris Bioscience 4005
      Enzymes Tocris Bioscience 4005
      Metabolism TargetMol T2662
      Metabolism/Protease; MedChem Express HY-18936

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

Density: 1.4±0.1 g/cm3
Boiling Point: 473.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 239.9±28.7 °C
Index of Refraction: 1.631
Molar Refractivity: 80.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 154.59
ACD/KOC (pH 5.5): 1284.18
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 154.59
ACD/KOC (pH 7.4): 1284.18
Polar Surface Area: 48 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 225.6±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-009  (Modified Grain method)
    Subcooled liquid VP: 1.61E-007 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):  30.85
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  176.26 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.318E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -8.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2562
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9981  (months      )
   Biowin4 (Primary Survey Model) :   3.2353  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0020
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6517
 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):  2.15E-005 Pa (1.61E-007 mm Hg)
  Log Koa (Koawin est  ): 11.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.14 
       Octanol/air (Koa) model:  0.113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.835 
       Mackay model           :  0.918 
       Octanol/air (Koa) model:  0.901 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 283.9846 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.118 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.99
      Log Koc:  1.949 

 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 = 1.516 (BCF = 32.8)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.622E+007  hours   (1.093E+006 days)
    Half-Life from Model Lake : 2.861E+008  hours   (1.192E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       0.00159         0.686        1000       
   Water     11.8            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.223           1.3e+004     0          
     Persistence Time: 2.49e+003 hr

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