ChemSpider 2D Image | N-[3-(4-Fluorophenyl)-3-(2-furyl)propyl]-4-methylbenzenesulfonamide | C20H20FNO3S

N-[3-(4-Fluorophenyl)-3-(2-furyl)propyl]-4-methylbenzenesulfonamide

  • Molecular FormulaC20H20FNO3S
  • Average mass373.441 Da
  • Monoisotopic mass373.114807 Da
  • ChemSpider ID2211146

More details:






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

Benzenesulfonamide, N-[3-(4-fluorophenyl)-3-(2-furanyl)propyl]-4-methyl- [ACD/Index Name]
N-[3-(4-Fluorophenyl)-3-(2-furyl)propyl]-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-[3-(4-Fluorophényl)-3-(2-furyl)propyl]-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-[3-(4-Fluorphenyl)-3-(2-furyl)propyl]-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
384350-83-8 [RN]
c20h20fno3s
N-[3-(4-FLUOROPHENYL)-3-(FURAN-2-YL)PROPYL]-4-METHYLBENZENE-1-SULFONAMIDE
N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-4-methylbenzenesulfonamide

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

ChemDiv3_007026 [DBID]
MLS000578305 [DBID]
SMR000198205 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 493.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 251.9±31.5 °C
Index of Refraction: 1.577
Molar Refractivity: 99.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1214.44
ACD/KOC (pH 5.5): 5615.58
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1214.33
ACD/KOC (pH 7.4): 5615.09
Polar Surface Area: 68 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 300.9±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-009  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  0.1387
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.088784 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.633E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -6.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1309
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8173  (months      )
   Biowin4 (Primary Survey Model) :   3.1853  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1605
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6148
 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):  1.53E-005 Pa (1.15E-007 mm Hg)
  Log Koa (Koawin est  ): 11.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  0.0836 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.876 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  0.87 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.7316 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.908 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.665E+006
      Log Koc:  6.221 

 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 = 3.364 (BCF = 2312)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.259E+004  hours   (3441 days)
    Half-Life from Model Lake : 9.011E+005  hours   (3.755E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       0.034           2.24         1000       
   Water     6.62            1.44e+003    1000       
   Soil      56.7            2.88e+003    1000       
   Sediment  36.6            1.3e+004     0          
     Persistence Time: 2.7e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement