ChemSpider 2D Image | N-Cyclohexyl-4-fluoro-N-(2-hydrazino-2-oxoethyl)benzenesulfonamide | C14H20FN3O3S

N-Cyclohexyl-4-fluoro-N-(2-hydrazino-2-oxoethyl)benzenesulfonamide

  • Molecular FormulaC14H20FN3O3S
  • Average mass329.390 Da
  • Monoisotopic mass329.120941 Da
  • ChemSpider ID2568213

More details:

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

N-Cyclohexyl-4-fluor-N-(2-hydrazino-2-oxoethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-4-fluoro-N-(2-hydrazino-2-oxoethyl)benzenesulfonamide [ACD/IUPAC Name]
N-Cyclohexyl-4-fluoro-N-(2-hydrazino-2-oxoéthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-Cyclohexyl-4-fluoro-N-(2-hydrazino-2-oxoethyl)benzenesulfonamide (non-preferred name)
728930-92-5 [RN]
N-cyclohexyl-4-fluoro-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
N-cyclohexyl-4-fluoro-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide (non-preferred name)
N-CYCLOHEXYL-4-FLUORO-N-[(HYDRAZINECARBONYL)METHYL]BENZENE-1-SULFONAMIDE
N-CYCLOHEXYL-4-FLUORO-N-[(HYDRAZINECARBONYL)METHYL]BENZENESULFONAMIDE
N-Cyclohexyl-4-fluoro-N-hydrazinocarbonylmethyl-benzenesulfonamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.592
    Molar Refractivity: 81.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 1.39
    ACD/BCF (pH 5.5): 6.68
    ACD/KOC (pH 5.5): 135.49
    ACD/LogD (pH 7.4): 1.39
    ACD/BCF (pH 7.4): 6.69
    ACD/KOC (pH 7.4): 135.71
    Polar Surface Area: 101 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 58.3±5.0 dyne/cm
    Molar Volume: 242.2±5.0 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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-010  (Modified Grain method)
    Subcooled liquid VP: 2.4E-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):  842.2
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4512e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.214E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -11.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2193
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0643  (months      )
   Biowin4 (Primary Survey Model) :   3.3860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4300
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0803
 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):  3.2E-006 Pa (2.4E-008 mm Hg)
  Log Koa (Koawin est  ): 12.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  1.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.8978 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3317
      Log Koc:  3.521 

 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 = 0.193 (BCF = 1.559)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.943E+010  hours   (8.094E+008 days)
    Half-Life from Model Lake : 2.119E+011  hours   (8.83E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.96e-005       5.47         1000       
   Water     41              1.44e+003    1000       
   Soil      58.9            2.88e+003    1000       
   Sediment  0.0914          1.3e+004     0          
     Persistence Time: 1.33e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement