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Search term: MF = 'C_{21}H_{15}NO_{3}S_{2}'
ChemSpider 2D Image | Methyl 2-(5'-acetyl-2,2'-bithiophen-5-yl)-4-quinolinecarboxylate | C21H15NO3S2

Methyl 2-(5'-acetyl-2,2'-bithiophen-5-yl)-4-quinolinecarboxylate

  • Molecular FormulaC21H15NO3S2
  • Average mass393.479 Da
  • Monoisotopic mass393.049347 Da
  • ChemSpider ID2989463

More details:

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

2-(5'-Acétyl-2,2'-bithiophén-5-yl)-4-quinoléinecarboxylate de méthyle [French] [ACD/IUPAC Name]
4-Quinolinecarboxylic acid, 2-(5'-acetyl[2,2'-bithiophen]-5-yl)-, methyl ester [ACD/Index Name]
Methyl 2-(5'-acetyl-2,2'-bithiophen-5-yl)-4-quinolinecarboxylate [ACD/IUPAC Name]
Methyl 2-(5'-acetyl-2,2'-bithiophen-5-yl)quinoline-4-carboxylate
Methyl-2-(5'-acetyl-2,2'-bithiophen-5-yl)-4-chinolincarboxylat [German] [ACD/IUPAC Name]
37519-77-0 [RN]
AC1MX5RT
AGN-PC-0KZOE1
AKOS022097553
MCULE-7677217350
More...

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

ZINC04785727 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 592.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.3±3.0 kJ/mol
    Flash Point: 312.0±30.1 °C
    Index of Refraction: 1.666
    Molar Refractivity: 109.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.24
    ACD/LogD (pH 5.5): 5.02
    ACD/BCF (pH 5.5): 3846.00
    ACD/KOC (pH 5.5): 12815.63
    ACD/LogD (pH 7.4): 5.02
    ACD/BCF (pH 7.4): 3846.09
    ACD/KOC (pH 7.4): 12815.95
    Polar Surface Area: 113 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 55.8±3.0 dyne/cm
    Molar Volume: 295.7±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-012  (Modified Grain method)
    Subcooled liquid VP: 5.64E-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):  0.2537
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6516 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.959E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -12.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7412
   Biowin2 (Non-Linear Model)     :   0.7404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4474  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4868  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0778
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4020
 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):  7.52E-008 Pa (5.64E-010 mm Hg)
  Log Koa (Koawin est  ): 17.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.9 
       Octanol/air (Koa) model:  2.88E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.6841 E-12 cm3/molecule-sec
      Half-Life =     0.349 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.183 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.029E+005
      Log Koc:  5.013 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.177 (BCF = 150.2)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.237E+010  hours   (3.432E+009 days)
    Half-Life from Model Lake : 8.986E+011  hours   (3.744E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.000231        8.37         1000       
   Water     8.91            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  14              8.1e+003     0          
     Persistence Time: 2.13e+003 hr

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