ChemSpider 2D Image | 6-Bromo-2-(2,5-dimethyl-3-thienyl)-4-quinolinecarboxylic acid | C16H12BrNO2S

6-Bromo-2-(2,5-dimethyl-3-thienyl)-4-quinolinecarboxylic acid

  • Molecular FormulaC16H12BrNO2S
  • Average mass362.241 Da
  • Monoisotopic mass360.977203 Da
  • ChemSpider ID860813

More details:






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

4-Quinolinecarboxylic acid, 6-bromo-2-(2,5-dimethyl-3-thienyl)- [ACD/Index Name]
6-Brom-2-(2,5-dimethyl-3-thienyl)-4-chinolincarbonsäure [German] [ACD/IUPAC Name]
6-Bromo-2-(2,5-dimethyl-3-thienyl)-4-quinolinecarboxylic acid [ACD/IUPAC Name]
6-Bromo-2-(2,5-dimethyl-3-thienyl)quinoline-4-carboxylic acid
Acide 6-bromo-2-(2,5-diméthyl-3-thiényl)-4-quinoléinecarboxylique [French] [ACD/IUPAC Name]
2-(2,5-dimethyl(3-thienyl))-6-bromoquinoline-4-carboxylic acid
350999-86-9 [RN]
4-carboxylic acid
6-Bromo-2-(2,5-dimethyl-thiophen-3-yl)-quinoline-
6-bromo-2-(2,5-dimethylthiophen-3-yl)quinoline-4-carboxylic acid
More...

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

AK-968/15360736 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 464.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 234.9±28.7 °C
Index of Refraction: 1.695
Molar Refractivity: 89.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 6.02
ACD/KOC (pH 5.5): 21.15
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 2.31
ACD/KOC (pH 7.4): 8.11
Polar Surface Area: 78 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 232.8±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-010  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  0.08742
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.071775 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.210E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -10.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7510
   Biowin2 (Non-Linear Model)     :   0.4412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2008  (months      )
   Biowin4 (Primary Survey Model) :   3.0423  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3022
   Biowin6 (MITI Non-Linear Model):   0.0590
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1190
 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):  3.05E-006 Pa (2.29E-008 mm Hg)
  Log Koa (Koawin est  ): 16.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  8.34E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.5192 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.312 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.459E+004
      Log Koc:  4.164 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.98E+009  hours   (1.658E+008 days)
    Half-Life from Model Lake : 4.342E+010  hours   (1.809E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       4.76e-005       4.62         1000       
   Water     3.69            1.44e+003    1000       
   Soil      58.9            2.88e+003    1000       
   Sediment  37.4            1.3e+004     0          
     Persistence Time: 4.47e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement