ChemSpider 2D Image | chlotazol | C5H5Cl3N2OS

chlotazol

  • Molecular FormulaC5H5Cl3N2OS
  • Average mass247.530 Da
  • Monoisotopic mass245.918823 Da
  • ChemSpider ID34055

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

2,2,2-Trichlor-1-(1,3-thiazol-2-ylamino)ethanol [German] [ACD/IUPAC Name]
2,2,2-Trichloro-1-(1,3-thiazol-2-ylamino)ethanol [ACD/IUPAC Name]
2,2,2-Trichloro-1-(1,3-thiazol-2-ylamino)éthanol [French] [ACD/IUPAC Name]
chlotazol
Ethanol, 2,2,2-trichloro-1-(2-thiazolylamino)- [ACD/Index Name]
2,2,2-Trichlor-1-(2-thiazolylamino)-aethanol [German]
2,2,2-trichloro-1-(1,3-thiazol-2-ylamino)ethan-1-ol
2,2,2-Trichloro-1-(2-thiazolylamino)ethanol
2,2,2-Trichloro-1-(thiazol-2-ylamino)-ethanol
35317-79-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0152089 [DBID]
NSC 261134 [DBID]
NSC261134 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 301.0±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.1±3.0 kJ/mol
    Flash Point: 135.8±30.7 °C
    Index of Refraction: 1.680
    Molar Refractivity: 53.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 2.30
    ACD/BCF (pH 5.5): 32.64
    ACD/KOC (pH 5.5): 420.27
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 33.05
    ACD/KOC (pH 7.4): 425.56
    Polar Surface Area: 73 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 71.6±3.0 dyne/cm
    Molar Volume: 140.2±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.13E-006  (Modified Grain method)
    Subcooled liquid VP: 4.62E-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):  894.2
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1556e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.233E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -11.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0366
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9455  (months      )
   Biowin4 (Primary Survey Model) :   3.0564  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0158
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0439
 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):  0.00616 Pa (4.62E-005 mm Hg)
  Log Koa (Koawin est  ): 12.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000487 
       Octanol/air (Koa) model:  2.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0173 
       Mackay model           :  0.0375 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1258 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.654 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.39
      Log Koc:  1.127 

 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 = -0.055 (BCF = 0.8809)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.311E+009  hours   (3.046E+008 days)
    Half-Life from Model Lake : 7.975E+010  hours   (3.323E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       1.08e-006       7.31         1000       
   Water     30.5            1.44e+003    1000       
   Soil      69.4            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.62e+003 hr

    Click to predict properties on the Chemicalize site


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