ChemSpider 2D Image | Flurazole | C12H7ClF3NO2S

Flurazole

  • Molecular FormulaC12H7ClF3NO2S
  • Average mass321.703 Da
  • Monoisotopic mass320.983826 Da
  • ChemSpider ID82815

More details:






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

276-942-3 [EINECS]
2-Chloro-4-(trifluorométhyl)-1,3-thiazole-5-carboxylate de benzyle [French] [ACD/IUPAC Name]
2-Chloro-4-(trifluoromethyl)-5-thiazolecarboxylic acid phenylmethyl ester
5-Thiazolecarboxylic acid, 2-chloro-4-(trifluoromethyl)-, phenylmethyl ester [ACD/Index Name]
72850-64-7 [RN]
Benzyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
Benzyl-2-chlor-4-(trifluormethyl)-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
Flurazole
2-chloro-4-(trifluoromethyl)thiazole-5-carboxylic acid benzyl ester
Benzyl 2-chloro-4-(trifluoromethyl)-5-thiazolecarboxylate
More...

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

07H7L3RT69 [DBID]
MON 4606 [DBID]
BRN 1019538 [DBID]
UNII:07H7L3RT69 [DBID]
UNII-07H7L3RT69 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 413.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 203.9±31.5 °C
Index of Refraction: 1.550
Molar Refractivity: 68.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 315.74
ACD/KOC (pH 5.5): 2141.06
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 315.74
ACD/KOC (pH 7.4): 2141.06
Polar Surface Area: 67 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 216.2±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-005  (Modified Grain method)
    MP  (exp database):  52 deg C
    VP  (exp database):  2.93E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 5.42E-007 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.648
       log Kow used: 4.14 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.5 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59674 mg/L
    Wat Sol (Exper. database match) =  0.50
       Exper. Ref:  TOMLIN,C (1994)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.48E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.943E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -4.994  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1938
   Biowin2 (Non-Linear Model)     :   0.0334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9309  (months      )
   Biowin4 (Primary Survey Model) :   3.1777  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1425
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3394
 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):  7.23E-005 Pa (5.42E-007 mm Hg)
  Log Koa (Koawin est  ): 9.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0415 
       Octanol/air (Koa) model:  0.000334 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.6 
       Mackay model           :  0.769 
       Octanol/air (Koa) model:  0.026 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7395 E-12 cm3/molecule-sec
      Half-Life =     1.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.684 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.995E+004
      Log Koc:  4.300 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.443  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.490 (BCF = 309.4)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       4236  hours   (176.5 days)
    Half-Life from Model Lake : 4.636E+004  hours   (1932 days)

 Removal In Wastewater Treatment:
    Total removal:              36.85  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.393           33.2         1000       
   Water     11.4            1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  4.79            1.3e+004     0          
     Persistence Time: 2.02e+003 hr




                    

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