ChemSpider 2D Image | 3-(1,3-Benzothiazol-2-yl)-1,1,1-trichloro-2-propanol | C10H8Cl3NOS

3-(1,3-Benzothiazol-2-yl)-1,1,1-trichloro-2-propanol

  • Molecular FormulaC10H8Cl3NOS
  • Average mass296.601 Da
  • Monoisotopic mass294.939209 Da
  • ChemSpider ID208007

More details:

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

2-Benzothiazoleethanol, α-(trichloromethyl)- [ACD/Index Name]
3-(1,3-Benzothiazol-2-yl)-1,1,1-trichlor-2-propanol [German] [ACD/IUPAC Name]
3-(1,3-Benzothiazol-2-yl)-1,1,1-trichloro-2-propanol [ACD/IUPAC Name]
3-(1,3-Benzothiazol-2-yl)-1,1,1-trichloro-2-propanol [French] [ACD/IUPAC Name]
3-(1,3-Benzothiazol-2-yl)-1,1,1-trichloropropan-2-ol
14-(2-Chlorophenyl)dibenzo[a,h]acridine [ACD/IUPAC Name]
3-benzothiazol-2-yl-1,1,1-trichloropropan-2-ol
4146-26-3 [RN]
MFCD02252968

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

NSC42441 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 392.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 191.1±27.9 °C
    Index of Refraction: 1.678
    Molar Refractivity: 70.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.42
    ACD/LogD (pH 5.5): 3.98
    ACD/BCF (pH 5.5): 621.29
    ACD/KOC (pH 5.5): 3475.68
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 621.28
    ACD/KOC (pH 7.4): 3475.59
    Polar Surface Area: 61 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 63.3±3.0 dyne/cm
    Molar Volume: 187.7±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-008  (Modified Grain method)
    Subcooled liquid VP: 7.22E-007 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):  12.78
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  103.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.353E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -10.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3016
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8972  (months      )
   Biowin4 (Primary Survey Model) :   3.0255  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0117
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0787
 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):  9.63E-005 Pa (7.22E-007 mm Hg)
  Log Koa (Koawin est  ): 13.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0312 
       Octanol/air (Koa) model:  17.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.53 
       Mackay model           :  0.714 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2590 E-12 cm3/molecule-sec
      Half-Life =     0.555 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.665 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.622 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1185
      Log Koc:  3.074 

 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 = 1.357 (BCF = 22.76)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.692E+008  hours   (3.622E+007 days)
    Half-Life from Model Lake : 9.483E+009  hours   (3.951E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       1.3e-005        13.3         1000       
   Water     9.16            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.83            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement