ChemSpider 2D Image | 6-(difluoromethoxy)-1,3-benzothiazol-2-amine | C8H6F2N2OS

6-(difluoromethoxy)-1,3-benzothiazol-2-amine

  • Molecular FormulaC8H6F2N2OS
  • Average mass216.208 Da
  • Monoisotopic mass216.016891 Da
  • ChemSpider ID12539634

More details:

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

235101-34-5 [RN]
2-Benzothiazolamine, 6-(difluoromethoxy)- [ACD/Index Name]
6-(Difluormethoxy)-1,3-benzothiazol-2-amin [German] [ACD/IUPAC Name]
6-(difluoromethoxy)-1,3-benzothiazol-2-amine [ACD/IUPAC Name]
6-(Difluorométhoxy)-1,3-benzothiazol-2-amine [French] [ACD/IUPAC Name]
2-amino-6-(difluoromethoxy)benzothiazole
2-Benzothiazolamine, 6-(difluoromethoxy)- (9CI)
6-(difluoromethoxy)benzo[d]thiazol-2-amine
6-(difluoromethoxy)benzothiazole-2-ylamine
6-Difluoromethoxy-benzothiazol-2-ylamine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.5±0.1 g/cm3
    Boiling Point: 339.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.3±3.0 kJ/mol
    Flash Point: 159.4±30.1 °C
    Index of Refraction: 1.639
    Molar Refractivity: 51.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 17.34
    ACD/KOC (pH 5.5): 267.56
    ACD/LogD (pH 7.4): 1.94
    ACD/BCF (pH 7.4): 17.49
    ACD/KOC (pH 7.4): 269.84
    Polar Surface Area: 76 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 143.8±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000407 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):  296.8
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1982.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.735E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -8.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5428
   Biowin2 (Non-Linear Model)     :   0.5695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5283  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1152
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2841
 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):  0.0543 Pa (0.000407 mm Hg)
  Log Koa (Koawin est  ): 11.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.53E-005 
       Octanol/air (Koa) model:  0.0533 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00199 
       Mackay model           :  0.0044 
       Octanol/air (Koa) model:  0.81 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1046 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0032 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3275
      Log Koc:  3.515 

 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 = 1.179 (BCF = 15.12)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.777E+007  hours   (1.157E+006 days)
    Half-Life from Model Lake :  3.03E+008  hours   (1.262E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.00026         1.28         1000       
   Water     16.7            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

    Click to predict properties on the Chemicalize site


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