ChemSpider 2D Image | 4-Fluoro-N,N-diisopropylbenzenesulfonamide | C12H18FNO2S

4-Fluoro-N,N-diisopropylbenzenesulfonamide

  • Molecular FormulaC12H18FNO2S
  • Average mass259.340 Da
  • Monoisotopic mass259.104218 Da
  • ChemSpider ID3335953

More details:

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

4-Fluor-N,N-diisopropylbenzolsulfonamid [German] [ACD/IUPAC Name]
4-Fluoro-N,N-diisopropylbenzenesulfonamide [ACD/IUPAC Name]
4-Fluoro-N,N-diisopropylbenzènesulfonamide [French] [ACD/IUPAC Name]
544460-63-1 [RN]
Benzenesulfonamide, 4-fluoro-N,N-bis(1-methylethyl)- [ACD/Index Name]
n,n-diisopropyl 4-fluorobenzenesulfonamide
[544460-63-1] [RN]
2-amino-7-((2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-iodo-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one;7-Iodo-7-deaza-2'-deoxyguanosine
4-fluoro-N,N-bis(propan-2-yl)benzene-1-sulfonamide
7-Deaza-2'-deoxy-7-iodoguanosine
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 330.5±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.3±3.0 kJ/mol
    Flash Point: 153.7±28.4 °C
    Index of Refraction: 1.507
    Molar Refractivity: 67.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 105.23
    ACD/KOC (pH 5.5): 975.12
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 105.23
    ACD/KOC (pH 7.4): 975.12
    Polar Surface Area: 46 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 35.9±3.0 dyne/cm
    Molar Volume: 226.0±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.16E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000344 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):  50.6
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.744 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.154E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -3.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1859
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2191  (months      )
   Biowin4 (Primary Survey Model) :   3.4870  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1088
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1956
 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):  0.0459 Pa (0.000344 mm Hg)
  Log Koa (Koawin est  ): 6.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.54E-005 
       Octanol/air (Koa) model:  9.55E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00236 
       Mackay model           :  0.00521 
       Octanol/air (Koa) model:  7.64E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.2753 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.443 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00378 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4010
      Log Koc:  3.603 

 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 = 1.660 (BCF = 45.73)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  7.38E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      129.4  hours   (5.392 days)
    Half-Life from Model Lake :       1547  hours   (64.45 days)

 Removal In Wastewater Treatment:
    Total removal:               6.71  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.19  percent
    Total to Air:                0.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.216           6.89         1000       
   Water     15.6            1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  0.461           1.3e+004     0          
     Persistence Time: 1.49e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement