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Search term: 847783-38-4 (Found by approved synonym)
ChemSpider 2D Image | 1-((2,4-Difluorophenyl)sulfonyl)piperazine | C10H12F2N2O2S

1-((2,4-Difluorophenyl)sulfonyl)piperazine

  • Molecular FormulaC10H12F2N2O2S
  • Average mass262.276 Da
  • Monoisotopic mass262.058746 Da
  • ChemSpider ID4143944

More details:

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

1-((2,4-Difluorophenyl)sulfonyl)piperazine
1-[(2,4-Difluorophenyl)sulfonyl]piperazine [ACD/IUPAC Name]
1-[(2,4-Difluorophényl)sulfonyl]pipérazine [French] [ACD/IUPAC Name]
1-[(2,4-Difluorphenyl)sulfonyl]piperazin [German] [ACD/IUPAC Name]
847783-38-4 [RN]
Piperazine, 1-[(2,4-difluorophenyl)sulfonyl]- [ACD/Index Name]
1-(2,4-difluorobenzenesulfonyl)piperazine
1-(2,4-Difluoro-benzenesulfonyl)-piperazine
1-(2,4-Difluorophenyl)sulfonylpiperazine
1-?[(2,?4-?difluorophenyl)?sulfonyl]?-Piperazine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 367.7±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.4±3.0 kJ/mol
    Flash Point: 176.2±30.7 °C
    Index of Refraction: 1.545
    Molar Refractivity: 59.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.27
    ACD/LogD (pH 5.5): -0.72
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.13
    ACD/LogD (pH 7.4): 0.93
    ACD/BCF (pH 7.4): 2.39
    ACD/KOC (pH 7.4): 49.94
    Polar Surface Area: 58 Å2
    Polarizability: 23.7±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 189.2±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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-006  (Modified Grain method)
    Subcooled liquid VP: 6.77E-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):  4.089e+004
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79907 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.714E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -7.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8435
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8301  (months      )
   Biowin4 (Primary Survey Model) :   3.5395  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1035
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2470
 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):  0.00903 Pa (6.77E-005 mm Hg)
  Log Koa (Koawin est  ): 8.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000332 
       Octanol/air (Koa) model:  0.000108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0119 
       Mackay model           :  0.0259 
       Octanol/air (Koa) model:  0.0086 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.3902 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.206 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0189 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3078
      Log Koc:  3.488 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.591E+006  hours   (1.079E+005 days)
    Half-Life from Model Lake : 2.826E+007  hours   (1.178E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00395         2.41         1000       
   Water     45.3            1.44e+003    1000       
   Soil      54.6            2.88e+003    1000       
   Sediment  0.0939          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


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