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Search term: MF = 'C_{14}H_{13}NO_{2}S'
ChemSpider 2D Image | 2,4-dimethyl-2H,3H-thieno[3,2-c]quinoline-8-carboxylic acid | C14H13NO2S

2,4-dimethyl-2H,3H-thieno[3,2-c]quinoline-8-carboxylic acid

  • Molecular FormulaC14H13NO2S
  • Average mass259.323 Da
  • Monoisotopic mass259.066711 Da
  • ChemSpider ID2137267

More details:

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

2,4-Dimethyl-2,3-dihydrothieno[3,2-c]chinolin-8-carbonsäure [German] [ACD/IUPAC Name]
2,4-Dimethyl-2,3-dihydrothieno[3,2-c]quinoline-8-carboxylic acid [ACD/IUPAC Name]
2,4-dimethyl-2H,3H-thieno[3,2-c]quinoline-8-carboxylic acid
364338-44-3 [RN]
Acide 2,4-diméthyl-2,3-dihydrothiéno[3,2-c]quinoléine-8-carboxylique [French] [ACD/IUPAC Name]
Thieno[3,2-c]quinoline-8-carboxylic acid, 2,3-dihydro-2,4-dimethyl- [ACD/Index Name]
2,4-Dimethyl-2,3-dihydro-thieno[3,2-c]quinoline-8-carboxylic acid
cid_2861871

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

MFCD01143285 [DBID]
BAS 00733577 [DBID]
MLS000099069 [DBID]
SMR000070072 [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: 448.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 224.9±28.7 °C
Index of Refraction: 1.692
Molar Refractivity: 74.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 1.41
ACD/KOC (pH 5.5): 9.29
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.73
Polar Surface Area: 75 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 194.1±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.07E-008  (Modified Grain method)
    Subcooled liquid VP: 1.96E-006 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):  7.673
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.666 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 :   2.88E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.255E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -10.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9103
   Biowin2 (Non-Linear Model)     :   0.9480
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5643  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3443  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3409
   Biowin6 (MITI Non-Linear Model):   0.1108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2817
 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):  0.000261 Pa (1.96E-006 mm Hg)
  Log Koa (Koawin est  ): 14.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0115 
       Octanol/air (Koa) model:  218 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.293 
       Mackay model           :  0.479 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.3047 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.535 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.386 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2648
      Log Koc:  3.423 

 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: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.274E+009  hours   (1.364E+008 days)
    Half-Life from Model Lake : 3.571E+010  hours   (1.488E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       3.21e-006       7.07         1000       
   Water     10.9            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.7             8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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