ChemSpider 2D Image | [(6-Bromo-2-methyl-3-propyl-4-quinolinyl)sulfanyl]acetic acid | C15H16BrNO2S

[(6-Bromo-2-methyl-3-propyl-4-quinolinyl)sulfanyl]acetic acid

  • Molecular FormulaC15H16BrNO2S
  • Average mass354.262 Da
  • Monoisotopic mass353.008514 Da
  • ChemSpider ID1143884

More details:

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

[(6-Brom-2-methyl-3-propyl-4-chinolinyl)sulfanyl]essigsäure [German] [ACD/IUPAC Name]
[(6-Bromo-2-methyl-3-propyl-4-quinolinyl)sulfanyl]acetic acid [ACD/IUPAC Name]
[(6-bromo-2-methyl-3-propylquinolin-4-yl)sulfanyl]acetic acid
Acetic acid, 2-[(6-bromo-2-methyl-3-propyl-4-quinolinyl)thio]- [ACD/Index Name]
Acide [(6-bromo-2-méthyl-3-propyl-4-quinoléinyl)sulfanyl]acétique [French] [ACD/IUPAC Name]
(6-Bromo-2-methyl-3-propyl-quinolin-4-ylsulfanyl)-acetic acid
[(6-bromo-2-methyl-3-propyl-4-quinolinyl)thio]acetic acid
2-((6-bromo-2-methyl-3-propylquinolin-4-yl)thio)acetic acid
2-(6-bromo-2-methyl-3-propylquinolin-4-yl)sulfanylacetic acid
2-[(6-BROMO-2-METHYL-3-PROPYLQUINOLIN-4-YL)SULFANYL]ACETIC ACID
More...

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

BIM-0043492.P001 [DBID]
CBMicro_043344 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 485.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 247.5±28.7 °C
    Index of Refraction: 1.662
    Molar Refractivity: 87.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.47
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 6.61
    ACD/KOC (pH 5.5): 29.23
    ACD/LogD (pH 7.4): 0.86
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.60
    Polar Surface Area: 75 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 63.9±5.0 dyne/cm
    Molar Volume: 235.7±5.0 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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-009  (Modified Grain method)
    Subcooled liquid VP: 1.83E-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):  0.8348
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.935 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.569E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -11.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6506
   Biowin2 (Non-Linear Model)     :   0.1298
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4952  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4316  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1158
   Biowin6 (MITI Non-Linear Model):   0.0255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2154
 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):  2.44E-005 Pa (1.83E-007 mm Hg)
  Log Koa (Koawin est  ): 16.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.123 
       Octanol/air (Koa) model:  4.28E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.816 
       Mackay model           :  0.908 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.1022 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.282 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.862 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8637
      Log Koc:  3.936 

 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: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.609E+009  hours   (3.587E+008 days)
    Half-Life from Model Lake : 9.392E+010  hours   (3.913E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       5.78e-006       6.56         1000       
   Water     8.33            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  17.5            8.1e+003     0          
     Persistence Time: 2.21e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement