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Search term: Cc1ccc(cc1)-c1nc(cs1)C(O)=O (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | 2-(4-Methylphenyl)-1,3-thiazole-4-carboxylicacid | C11H9NO2S

2-(4-Methylphenyl)-1,3-thiazole-4-carboxylicacid

  • Molecular FormulaC11H9NO2S
  • Average mass219.260 Da
  • Monoisotopic mass219.035400 Da
  • ChemSpider ID2073686

More details:

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

17228-99-8 [RN]
2-(4-Methylphenyl)-1,3-thiazol-4-carbonsäure [German] [ACD/IUPAC Name]
2-(4-Methylphenyl)-1,3-thiazole-4-carboxylic acid [ACD/IUPAC Name]
2-(4-Methylphenyl)-1,3-thiazole-4-carboxylicacid
4-Thiazolecarboxylic acid, 2-(4-methylphenyl)- [ACD/Index Name]
Acide 2-(4-méthylphényl)-1,3-thiazole-4-carboxylique [French] [ACD/IUPAC Name]
MFCD01936002 [MDL number]
[17228-99-8] [RN]
0K7
124959-28-0 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 422.8±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 209.5±29.3 °C
Index of Refraction: 1.629
Molar Refractivity: 59.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 1.76
ACD/KOC (pH 5.5): 15.68
ACD/LogD (pH 7.4): -0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 166.2±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-007  (Modified Grain method)
    Subcooled liquid VP: 1.46E-005 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):  66.09
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.799 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 :   6.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.816E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -9.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8747
   Biowin2 (Non-Linear Model)     :   0.9476
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7277  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4706  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5194
   Biowin6 (MITI Non-Linear Model):   0.3891
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2527
 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):  0.00195 Pa (1.46E-005 mm Hg)
  Log Koa (Koawin est  ): 12.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  1.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0527 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0813 E-12 cm3/molecule-sec
      Half-Life =     2.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.260 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  480.7
      Log Koc:  2.682 

 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: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  6.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.328E+008  hours   (5.532E+006 days)
    Half-Life from Model Lake : 1.448E+009  hours   (6.035E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       5.27e-005       50.5         1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.429           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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