ChemSpider 2D Image | 5,7-Dimethylthieno[2,3-b]quinoline-2-carboxylic acid | C14H11NO2S

5,7-Dimethylthieno[2,3-b]quinoline-2-carboxylic acid

  • Molecular FormulaC14H11NO2S
  • Average mass257.308 Da
  • Monoisotopic mass257.051056 Da
  • ChemSpider ID756010

More details:

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

333312-10-0 [RN]
5,7-Dimethylthieno[2,3-b]chinolin-2-carbonsäure [German] [ACD/IUPAC Name]
5,7-Dimethylthieno[2,3-b]quinoline-2-carboxylic acid [ACD/IUPAC Name]
Acide 5,7-diméthylthiéno[2,3-b]quinoléine-2-carboxylique [French] [ACD/IUPAC Name]
Thieno[2,3-b]quinoline-2-carboxylic acid, 5,7-dimethyl- [ACD/Index Name]
[333312-10-0] [RN]
5,7-Dimethyl-thieno[2,3- b ]quinoline-2-carboxylic
5,7-Dimethyl-thieno[2,3- b ]quinoline-2-carboxylic acid
5,7-Dimethyl-thieno[2,3-b]quinoline-2-carboxylic acid
5,7-DIMETHYL-THIENO[2,3-B]QUINOLINE-2-CARBOXYLICACID

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

BAS 02137209 [DBID]
MFCD02740213 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 502.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 257.7±28.7 °C
Index of Refraction: 1.743
Molar Refractivity: 75.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 5.74
ACD/KOC (pH 5.5): 27.54
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.26
Polar Surface Area: 78 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 66.5±3.0 dyne/cm
Molar Volume: 185.4±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-008  (Modified Grain method)
    Subcooled liquid VP: 6.51E-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):  0.5119
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.998 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 :   8.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.730E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -10.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9112
   Biowin2 (Non-Linear Model)     :   0.9494
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5687  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3472  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4394
   Biowin6 (MITI Non-Linear Model):   0.2038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0236
 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):  8.68E-005 Pa (6.51E-007 mm Hg)
  Log Koa (Koawin est  ): 14.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0346 
       Octanol/air (Koa) model:  86.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.555 
       Mackay model           :  0.734 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0306 E-12 cm3/molecule-sec
      Half-Life =     1.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.645 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2594
      Log Koc:  3.414 

 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: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  8.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.049E+009  hours   (4.372E+007 days)
    Half-Life from Model Lake : 1.145E+010  hours   (4.77E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       1.74e-005       28.4         1000       
   Water     10.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3.29            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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