ChemSpider 2D Image | CDN1163 | C20H20N2O2

CDN1163

  • Molecular FormulaC20H20N2O2
  • Average mass320.385 Da
  • Monoisotopic mass320.152466 Da
  • ChemSpider ID12899756

More details:

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

4-(1-Methylethoxy)-N-(2-methyl-8-quinolinyl)-benzamide
4-Isopropoxy-N-(2-methyl-8-chinolinyl)benzamid [German] [ACD/IUPAC Name]
4-Isopropoxy-N-(2-méthyl-8-quinoléinyl)benzamide [French] [ACD/IUPAC Name]
4-Isopropoxy-N-(2-methyl-8-quinolinyl)benzamide [ACD/IUPAC Name]
4-Isopropoxy-N-(2-methylquinolin-8-yl)benzamide
892711-75-0 [RN]
Benzamide, 4-(1-methylethoxy)-N-(2-methyl-8-quinolinyl)- [ACD/Index Name]
CDN1163
MFCD07177494
N-(2-methylquinolin-8-yl)-4-(propan-2-yloxy)benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A secondary carboxamide resulting from the formal condensation of the carboxy group of 4-isopropoxybenzoic acid with the primary amino group of 2-methylquinolin-8-amine. An allosteric activator of sar co/endoplasmic reticulum Ca(2+)-ATPase (SERCA). ChEBI CHEBI:150005

    • Bio Activity:

      ATPase Tocris Bioscience 5869
      ATPases/GTPases Tocris Bioscience 5869
      Enzymes Tocris Bioscience 5869
      SERCA2 allosteric activator Tocris Bioscience 5869
      SERCA2 allosteric activator. Increases Ca2+-ATPase activity and Ca2+ uptake by ER microsomes from obese mice. Rescues HEK cells from ER stress-induced cell death. Reduces fasting glucose levels and adipose tissue weight, and increases energy expenditure in ob/ob mice. Also improves glucose tolerance and reverses hepatic steatosis in ob/ob mice. Tocris Bioscience 5869
      SERCA2 allosteric activator. Increases Ca2+-ATPase activity and Ca2+ uptake by ER microsomes from obese mice. Rescues HEK cells from ER stress-induced cell death. Reduces fasting glucose levels and adipose tissue weight, and increases energy expenditure in ob/ob mice. Also mproves glucose tolerance and reverses hepatic steatosis in ob/ob mice. Tocris Bioscience 5869

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

Density: 1.2±0.1 g/cm3
Boiling Point: 430.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 214.1±25.9 °C
Index of Refraction: 1.644
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 698.17
ACD/KOC (pH 5.5): 3770.36
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 703.36
ACD/KOC (pH 7.4): 3798.40
Polar Surface Area: 51 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 269.3±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-010  (Modified Grain method)
    Subcooled liquid VP: 1.9E-008 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):  0.3468
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0164 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.164E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -12.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9917
   Biowin2 (Non-Linear Model)     :   0.9816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3040  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1464
   Biowin6 (MITI Non-Linear Model):   0.0396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1094
 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):  2.53E-006 Pa (1.9E-008 mm Hg)
  Log Koa (Koawin est  ): 17.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18 
       Octanol/air (Koa) model:  5.16E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.7820 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.096E+004
      Log Koc:  4.908 

 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 = 3.294 (BCF = 1966)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.822E+010  hours   (2.426E+009 days)
    Half-Life from Model Lake : 6.351E+011  hours   (2.646E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       6.83e-006       3.68         1000       
   Water     7.15            900          1000       
   Soil      68.3            1.8e+003     1000       
   Sediment  24.5            8.1e+003     0          
     Persistence Time: 2.41e+003 hr

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