ChemSpider 2D Image | MFCD00796136 | C9H4Cl3NO2S

MFCD00796136

  • Molecular FormulaC9H4Cl3NO2S
  • Average mass296.558 Da
  • Monoisotopic mass294.902832 Da
  • ChemSpider ID2608714

More details:

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

2(3H)-Benzothiazolone, 3-(2,2,2-trichloroacetyl)- [ACD/Index Name]
3-(2,2,2-Trichloroacétyl)-1,3-benzothiazol-2(3H)-one [French] [ACD/IUPAC Name]
3-(Trichloracetyl)-1,3-benzothiazol-2(3H)-on [German] [ACD/IUPAC Name]
3-(Trichloroacetyl)-1,3-benzothiazol-2(3H)-one [ACD/IUPAC Name]
3-TRICHLOROACETYL-3H-BENZOTHIAZOL-2-ONE
MFCD00796136

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 366.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 175.6±30.7 °C
Index of Refraction: 1.682
Molar Refractivity: 64.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.72
ACD/KOC (pH 5.5): 511.45
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.72
ACD/KOC (pH 7.4): 511.45
Polar Surface Area: 63 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 70.0±3.0 dyne/cm
Molar Volume: 171.0±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-008  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  62.62
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7955 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Haloacetamides
       Thiazolidinones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.12E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.231E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -4.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0883
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8122  (months      )
   Biowin4 (Primary Survey Model) :   2.9646  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0664
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0762
 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):  0.000197 Pa (1.48E-006 mm Hg)
  Log Koa (Koawin est  ): 7.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0152 
       Octanol/air (Koa) model:  3.79E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.354 
       Mackay model           :  0.549 
       Octanol/air (Koa) model:  0.000303 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6988 E-12 cm3/molecule-sec
      Half-Life =     1.597 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.160 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.452 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.385 (BCF = 24.27)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  8.12E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1243  hours   (51.81 days)
    Half-Life from Model Lake : 1.371E+004  hours   (571.2 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.459           38.3         1000       
   Water     15.8            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.206           1.3e+004     0          
     Persistence Time: 1.77e+003 hr

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