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Search term: MF = 'C_{16}H_{13}NO_{2}S'
ChemSpider 2D Image | 6-Methyl-2-(5-methyl-2-thienyl)-4-quinolinecarboxylic acid | C16H13NO2S

6-Methyl-2-(5-methyl-2-thienyl)-4-quinolinecarboxylic acid

  • Molecular FormulaC16H13NO2S
  • Average mass283.345 Da
  • Monoisotopic mass283.066711 Da
  • ChemSpider ID736171

More details:

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

438216-88-7 [RN]
4-Quinolinecarboxylic acid, 6-methyl-2-(5-methyl-2-thienyl)- [ACD/Index Name]
6-Methyl-2-(5-methyl-2-thienyl)-4-chinolincarbonsäure [German] [ACD/IUPAC Name]
6-Methyl-2-(5-methyl-2-thienyl)-4-quinolinecarboxylic acid [ACD/IUPAC Name]
6-methyl-2-(5-methyl-2-thienyl)quinoline-4-carboxylic acid
6-methyl-2-(5-methylthiophen-2-yl)quinoline-4-carboxylic acid
Acide 6-méthyl-2-(5-méthyl-2-thiényl)-4-quinoléinecarboxylique [French] [ACD/IUPAC Name]
[438216-88-7] [RN]
6-methyl-2-(5-methyl(2-thienyl))quinoline-4-carboxylic acid
6-Methyl-2-(5-methylthien-2-yl)quinoline-4-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03074218 [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: 466.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 236.2±28.7 °C
    Index of Refraction: 1.679
    Molar Refractivity: 81.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 2.98
    ACD/KOC (pH 5.5): 14.11
    ACD/LogD (pH 7.4): 1.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.90
    Polar Surface Area: 78 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 58.5±3.0 dyne/cm
    Molar Volume: 216.6±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-009  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  1.477
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33077 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.922E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -10.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8989
   Biowin2 (Non-Linear Model)     :   0.9284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5112  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3096  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3784
   Biowin6 (MITI Non-Linear Model):   0.1331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2145
 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):  1.81E-005 Pa (1.36E-007 mm Hg)
  Log Koa (Koawin est  ): 15.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.165 
       Octanol/air (Koa) model:  428 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.857 
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.4347 E-12 cm3/molecule-sec
      Half-Life =     0.376 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8825
      Log Koc:  3.946 

 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: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.4E+009  hours   (5.833E+007 days)
    Half-Life from Model Lake : 1.527E+010  hours   (6.363E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       4.48e-005       9.03         1000       
   Water     9.4             900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  11.1            8.1e+003     0          
     Persistence Time: 2.07e+003 hr

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