ChemSpider 2D Image | N-(4,6-Difluoro-1,3-benzothiazol-2-yl)-1-methyl-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-3-carboxamide | C17H16F2N4O2S

N-(4,6-Difluoro-1,3-benzothiazol-2-yl)-1-methyl-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-3-carboxamide

  • Molecular FormulaC17H16F2N4O2S
  • Average mass378.396 Da
  • Monoisotopic mass378.096191 Da
  • ChemSpider ID20758350

More details:

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

1H-Pyrazole-3-carboxamide, N-(4,6-difluoro-2-benzothiazolyl)-1-methyl-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
N-(4,6-Difluor-1,3-benzothiazol-2-yl)-1-methyl-N-(tetrahydro-2-furanylmethyl)-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
N-(4,6-Difluoro-1,3-benzothiazol-2-yl)-1-methyl-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
N-(4,6-Difluoro-1,3-benzothiazol-2-yl)-1-méthyl-N-(tétrahydro-2-furanylméthyl)-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
1170935-68-8 [RN]
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methyl-N-[(oxolan-2-yl)methyl]-1H-pyrazole-3-carboxamide
N-(4,6-difluorobenzo[d]thiazol-2-yl)-1-methyl-N-((tetrahydrofuran-2-yl)methyl)-1H-pyrazole-3-carboxamide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 524.9±58.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 271.2±32.3 °C
Index of Refraction: 1.691
Molar Refractivity: 94.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.08
ACD/KOC (pH 5.5): 479.85
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.08
ACD/KOC (pH 7.4): 479.85
Polar Surface Area: 88 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 53.6±7.0 dyne/cm
Molar Volume: 246.4±7.0 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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-010  (Modified Grain method)
    Subcooled liquid VP: 2.86E-008 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):  0.7999
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  162.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.818E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -14.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1898
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4862  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0964
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7449
 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):  3.81E-006 Pa (2.86E-008 mm Hg)
  Log Koa (Koawin est  ): 19.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.787 
       Octanol/air (Koa) model:  2.55E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.4863 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.054 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5256
      Log Koc:  3.721 

 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 = 2.651 (BCF = 447.4)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.165E+013  hours   (9.022E+011 days)
    Half-Life from Model Lake : 2.362E+014  hours   (9.842E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       3.78e-009       4.11         1000       
   Water     3.72            4.32e+003    1000       
   Soil      92.4            8.64e+003    1000       
   Sediment  3.92            3.89e+004    0          
     Persistence Time: 8.42e+003 hr

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