ChemSpider 2D Image | Fenclozic acid | C11H8ClNO2S

Fenclozic acid

  • Molecular FormulaC11H8ClNO2S
  • Average mass253.705 Da
  • Monoisotopic mass252.996429 Da
  • ChemSpider ID26843

More details:



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

[2-(4-Chlorophenyl)-1,3-thiazol-4-yl]acetic acid [ACD/IUPAC Name]
[2-(4-Chlorphenyl)-1,3-thiazol-4-yl]essigsäure [German] [ACD/IUPAC Name]
17969-20-9 [RN]
2703
4-Thiazoleacetic acid, 2-(4-chlorophenyl)- [ACD/Index Name]
58SRQ4DV53
Acide [2-(4-chlorophényl)-1,3-thiazol-4-yl]acétique [French] [ACD/IUPAC Name]
Acide fenclozique [French] [INN]
Acido fenclozico [Italian]
ácido fenclózico [Spanish] [INN]
More...

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

BIM-0029456.P001 [DBID]
BRN 0528088 [DBID]
CBMicro_029727 [DBID]
ICI 54450 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 444.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 222.8±31.5 °C
Index of Refraction: 1.635
Molar Refractivity: 63.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 9.23
ACD/KOC (pH 5.5): 78.87
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.27
Polar Surface Area: 78 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 176.8±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-007  (Modified Grain method)
    Subcooled liquid VP: 5.13E-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):  211.7
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  166.94 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 :   1.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.570E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -10.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5717
   Biowin2 (Non-Linear Model)     :   0.1995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7217  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6334  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1301
   Biowin6 (MITI Non-Linear Model):   0.0321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0216
 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):  0.000684 Pa (5.13E-006 mm Hg)
  Log Koa (Koawin est  ): 12.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00439 
       Octanol/air (Koa) model:  2.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.137 
       Mackay model           :  0.26 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6713 E-12 cm3/molecule-sec
      Half-Life =     2.913 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.198 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  868.5
      Log Koc:  2.939 

 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: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.21E+008  hours   (2.171E+007 days)
    Half-Life from Model Lake : 5.683E+009  hours   (2.368E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       1.68e-005       69.9         1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.218           8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

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