ChemSpider 2D Image | Fentiazac | C17H12ClNO2S

Fentiazac

  • Molecular FormulaC17H12ClNO2S
  • Average mass329.801 Da
  • Monoisotopic mass329.027740 Da
  • ChemSpider ID26854

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

[4-(4-Chlorophenyl)-2-phenyl-1,3-thiazol-5-yl]acetic acid [ACD/IUPAC Name]
[4-(4-Chlorphenyl)-2-phenyl-1,3-thiazol-5-yl]essigsäure [German] [ACD/IUPAC Name]
0YHF6E6NLS
18046-21-4 [RN]
241-958-1 [EINECS]
3710
5-Thiazoleacetic acid, 4-(4-chlorophenyl)-2-phenyl- [ACD/Index Name]
Acide [4-(4-chlorophényl)-2-phényl-1,3-thiazol-5-yl]acétique [French] [ACD/IUPAC Name]
Fentiazac [Wiki]
[4-(4-Chloro-phenyl)-2-phenyl-thiazol-5-yl]-acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BR 700 [DBID]
BRN 1083610 [DBID]
CH 800 [DBID]
D01975 [DBID]
NSC 282191 [DBID]
NSC282191 [DBID]
  • Experimental Physico-chemical Properties

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

Density: 1.4±0.1 g/cm3
Boiling Point: 556.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 290.2±32.9 °C
Index of Refraction: 1.646
Molar Refractivity: 87.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 64.59
ACD/KOC (pH 5.5): 243.74
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 1.27
ACD/KOC (pH 7.4): 4.79
Polar Surface Area: 78 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 242.1±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) =  4.60
    Log Kow (Exper. database match) =  5.19
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.3E-010  (Modified Grain method)
    MP  (exp database):  161.5 deg C
    Subcooled liquid VP: 1.84E-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):  0.7517
       log Kow used: 5.19 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.58 mg/L (25 deg C)
        Exper. Ref:  FINI,A ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.81872 mg/L
    Wat Sol (Exper. database match) =  3.58
       Exper. Ref:  FINI,A ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.214E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (exp database)
  Log Kaw used:  -11.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6636
   Biowin2 (Non-Linear Model)     :   0.3383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5755  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5285  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0634
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1419
 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):  2.45E-006 Pa (1.84E-008 mm Hg)
  Log Koa (Koawin est  ): 16.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22 
       Octanol/air (Koa) model:  6.79E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9969 E-12 cm3/molecule-sec
      Half-Life =     1.529 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.349E+004
      Log Koc:  4.525 

 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: 5.19 (expkow database)

 Volatilization from Water:
    Henry LC:  1.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.761E+009  hours   (3.234E+008 days)
    Half-Life from Model Lake : 8.467E+010  hours   (3.528E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       1.32e-005       36.7         1000       
   Water     7.15            900          1000       
   Soil      68.3            1.8e+003     1000       
   Sediment  24.5            8.1e+003     0          
     Persistence Time: 2.41e+003 hr




                    

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