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ChemSpider 2D Image | N-(4-Isopropoxyphenyl)-4-methylbenzenesulfonamide | C16H19NO3S

N-(4-Isopropoxyphenyl)-4-methylbenzenesulfonamide

  • Molecular FormulaC16H19NO3S
  • Average mass305.392 Da
  • Monoisotopic mass305.108551 Da
  • ChemSpider ID653601

More details:

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

Benzenesulfonamide, 4-methyl-N-[4-(1-methylethoxy)phenyl]- [ACD/Index Name]
N-(4-Isopropoxyphenyl)-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-(4-Isopropoxy-phenyl)-4-methyl-benzenesulfonamide
N-(4-Isopropoxyphényl)-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-(4-Isopropoxyphenyl)-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
313535-33-0 [RN]
4-methyl-N-(4-propan-2-yloxyphenyl)benzenesulfonamide
4-METHYL-N-[4-(PROPAN-2-YLOXY)PHENYL]BENZENE-1-SULFONAMIDE
4-methyl-N-[4-(propan-2-yloxy)phenyl]benzenesulfonamide
AC1LF65Z
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02078489 [DBID]
CBDivE_002440 [DBID]
EU-0078615 [DBID]
ZINC00192500 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 443.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 222.0±31.5 °C
    Index of Refraction: 1.582
    Molar Refractivity: 84.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 338.15
    ACD/KOC (pH 5.5): 2248.72
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 337.33
    ACD/KOC (pH 7.4): 2243.31
    Polar Surface Area: 64 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 252.2±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96E-008  (Modified Grain method)
    Subcooled liquid VP: 1.92E-006 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):  3.142
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46509 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.901E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -5.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7887
   Biowin2 (Non-Linear Model)     :   0.8172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3913  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4157  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0562
   Biowin6 (MITI Non-Linear Model):   0.0227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4461
 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):  0.000256 Pa (1.92E-006 mm Hg)
  Log Koa (Koawin est  ): 10.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0117 
       Octanol/air (Koa) model:  0.00331 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.297 
       Mackay model           :  0.484 
       Octanol/air (Koa) model:  0.209 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.2923 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.391 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3538
      Log Koc:  3.549 

 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 = 2.510 (BCF = 323.7)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.818E+004  hours   (1591 days)
    Half-Life from Model Lake : 4.166E+005  hours   (1.736E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.111           5.1          1000       
   Water     13.9            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  4.88            8.1e+003     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


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