ChemSpider 2D Image | N-(2-Fluorophenyl)-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]methanesulfonamide | C14H20FN3O3S

N-(2-Fluorophenyl)-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]methanesulfonamide

  • Molecular FormulaC14H20FN3O3S
  • Average mass329.390 Da
  • Monoisotopic mass329.120941 Da
  • ChemSpider ID700281

More details:

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

Methanesulfonamide, N-(2-fluorophenyl)-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]- [ACD/Index Name]
N-(2-Fluorophenyl)-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]methanesulfonamide [ACD/IUPAC Name]
N-(2-Fluorophényl)-N-[2-(4-méthyl-1-pipérazinyl)-2-oxoéthyl]méthanesulfonamide [French] [ACD/IUPAC Name]
N-(2-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
N-(2-Fluorphenyl)-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]methansulfonamid [German] [ACD/IUPAC Name]
6484-33-9 [RN]
N-(2-fluorophenyl)-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]methanesulfonamide (non-preferred name)
N-(2-FLUOROPHENYL)-N-[2-(4-METHYLPIPERAZIN-1-YL)-2-OXO-ETHYL]METHANESULFONAMIDE

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

AO-081/42095535 [DBID]
BAS 03061898 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 479.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 244.0±31.5 °C
Index of Refraction: 1.581
Molar Refractivity: 82.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.41
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.00
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.35
ACD/KOC (pH 7.4): 41.06
Polar Surface Area: 69 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 247.4±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) =  0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-008  (Modified Grain method)
    Subcooled liquid VP: 5.87E-007 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):  270.5
       log Kow used: 0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6275e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.859E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (KowWin est)
  Log Kaw used:  -11.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2144
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7553  (months      )
   Biowin4 (Primary Survey Model) :   3.3034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0466
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8016
 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):  7.83E-005 Pa (5.87E-007 mm Hg)
  Log Koa (Koawin est  ): 11.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0383 
       Octanol/air (Koa) model:  0.0807 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.581 
       Mackay model           :  0.754 
       Octanol/air (Koa) model:  0.866 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.8196 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.028 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.667 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  723.8
      Log Koc:  2.860 

 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: 0.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.005E+009  hours   (3.752E+008 days)
    Half-Life from Model Lake : 9.824E+010  hours   (4.093E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.93e-006       2.06         1000       
   Water     48.4            1.44e+003    1000       
   Soil      51.5            2.88e+003    1000       
   Sediment  0.0955          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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