ChemSpider 2D Image | 4-(2-(Difluoromethoxy)phenyl)thiazol-2-amine | C10H8F2N2OS

4-(2-(Difluoromethoxy)phenyl)thiazol-2-amine

  • Molecular FormulaC10H8F2N2OS
  • Average mass242.245 Da
  • Monoisotopic mass242.032532 Da
  • ChemSpider ID16810790

More details:

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

2-Thiazolamine, 4-[2-(difluoromethoxy)phenyl]- [ACD/Index Name]
4-(2-(Difluoromethoxy)phenyl)thiazol-2-amine
4-[2-(Difluormethoxy)phenyl]-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
4-[2-(Difluoromethoxy)phenyl]-1,3-thiazol-2-amine [ACD/IUPAC Name]
4-[2-(Difluorométhoxy)phényl]-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
760936-33-2 [RN]
MFCD09738808 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 349.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.4±3.0 kJ/mol
    Flash Point: 165.3±26.5 °C
    Index of Refraction: 1.584
    Molar Refractivity: 58.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 25.22
    ACD/KOC (pH 5.5): 346.61
    ACD/LogD (pH 7.4): 2.17
    ACD/BCF (pH 7.4): 26.27
    ACD/KOC (pH 7.4): 361.05
    Polar Surface Area: 76 Å2
    Polarizability: 23.2±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 175.0±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.63E-006  (Modified Grain method)
    Subcooled liquid VP: 8.81E-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):  67.63
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  473.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.067E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -9.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5304
   Biowin2 (Non-Linear Model)     :   0.4775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4708  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4670  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0542
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0933
 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):  0.0117 Pa (8.81E-005 mm Hg)
  Log Koa (Koawin est  ): 12.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000255 
       Octanol/air (Koa) model:  0.265 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00914 
       Mackay model           :  0.02 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4516 E-12 cm3/molecule-sec
      Half-Life =     0.550 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1900
      Log Koc:  3.279 

 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 = 1.632 (BCF = 42.87)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.75E+007  hours   (1.562E+006 days)
    Half-Life from Model Lake : 4.091E+008  hours   (1.705E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.000188        13.2         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.31            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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