ChemSpider 2D Image | 1-{[1-(Difluoromethyl)-3-methyl-1H-pyrazol-4-yl]sulfonyl}-4-(1-naphthylmethyl)piperazine | C20H22F2N4O2S

1-{[1-(Difluoromethyl)-3-methyl-1H-pyrazol-4-yl]sulfonyl}-4-(1-naphthylmethyl)piperazine

  • Molecular FormulaC20H22F2N4O2S
  • Average mass420.476 Da
  • Monoisotopic mass420.143158 Da
  • ChemSpider ID12551827

More details:

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

1-{[1-(Difluormethyl)-3-methyl-1H-pyrazol-4-yl]sulfonyl}-4-(1-naphthylmethyl)piperazin [German] [ACD/IUPAC Name]
1-{[1-(Difluoromethyl)-3-methyl-1H-pyrazol-4-yl]sulfonyl}-4-(1-naphthylmethyl)piperazine [ACD/IUPAC Name]
1-{[1-(Difluorométhyl)-3-méthyl-1H-pyrazol-4-yl]sulfonyl}-4-(1-naphtylméthyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[[1-(difluoromethyl)-3-methyl-1H-pyrazol-4-yl]sulfonyl]-4-(1-naphthalenylmethyl)- [ACD/Index Name]
1-(1-Difluoromethyl-3-methyl-1H-pyrazole-4-sulfonyl)-4-naphthalen-1-ylmethyl-piperazine
1-(difluoromethyl)-3-methyl-4-{[4-(naphthylmethyl)piperazinyl]sulfonyl}pyrazole
1-[1-(DIFLUOROMETHYL)-3-METHYLPYRAZOL-4-YLSULFONYL]-4-(NAPHTHALEN-1-YLMETHYL)PIPERAZINE
1-{[1-(difluoromethyl)-3-methyl-1H-pyrazol-4-yl]sulfonyl}-4-(naphthalen-1-ylmethyl)piperazine
1-{[1-(DIFLUOROMETHYL)-3-METHYL-1H-PYRAZOL-4-YL]SULFONYL}-4-[(NAPHTHALEN-1-YL)METHYL]PIPERAZINE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 556.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.5±32.9 °C
Index of Refraction: 1.638
Molar Refractivity: 108.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 97.93
ACD/KOC (pH 5.5): 851.97
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 130.85
ACD/KOC (pH 7.4): 1138.35
Polar Surface Area: 67 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 302.6±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-011  (Modified Grain method)
    Subcooled liquid VP: 4.21E-009 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):  175.9
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.870E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -10.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3968
   Biowin2 (Non-Linear Model)     :   0.0099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9403  (months      )
   Biowin4 (Primary Survey Model) :   2.8846  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5091
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0272
 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):  5.61E-007 Pa (4.21E-009 mm Hg)
  Log Koa (Koawin est  ): 13.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34 
       Octanol/air (Koa) model:  6.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.6832 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.119 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.206E+005
      Log Koc:  5.506 

 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 = 1.213 (BCF = 16.32)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.042E+009  hours   (1.684E+008 days)
    Half-Life from Model Lake :  4.41E+010  hours   (1.837E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.000543        2.24         1000       
   Water     15              1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  0.123           1.3e+004     0          
     Persistence Time: 2.34e+003 hr

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