ChemSpider 2D Image | N-[4-(4-Morpholinylcarbonyl)benzyl]-3-(trifluoromethyl)benzenesulfonamide | C19H19F3N2O4S

N-[4-(4-Morpholinylcarbonyl)benzyl]-3-(trifluoromethyl)benzenesulfonamide

  • Molecular FormulaC19H19F3N2O4S
  • Average mass428.425 Da
  • Monoisotopic mass428.101776 Da
  • ChemSpider ID853182

More details:

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

Benzenesulfonamide, N-[[4-(4-morpholinylcarbonyl)phenyl]methyl]-3-(trifluoromethyl)- [ACD/Index Name]
N-[4-(4-Morpholinylcarbonyl)benzyl]-3-(trifluormethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
N-[4-(4-Morpholinylcarbonyl)benzyl]-3-(trifluoromethyl)benzenesulfonamide [ACD/IUPAC Name]
N-[4-(4-Morpholinylcarbonyl)benzyl]-3-(trifluorométhyl)benzènesulfonamide [French] [ACD/IUPAC Name]
690245-30-8 [RN]
AC1LK3OF
AGN-PC-0JYYLO
CHEMBL1370334
MLS000862170
N-(4-(morpholine-4-carbonyl)benzyl)-3-(trifluoromethyl)benzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-750/42210446 [DBID]
MLS000064706 [DBID]
SMR000077500 [DBID]
ZINC00630992 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 588.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 309.8±32.9 °C
    Index of Refraction: 1.560
    Molar Refractivity: 100.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.33
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 63.84
    ACD/KOC (pH 5.5): 681.88
    ACD/LogD (pH 7.4): 2.68
    ACD/BCF (pH 7.4): 63.74
    ACD/KOC (pH 7.4): 680.73
    Polar Surface Area: 84 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 310.4±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.5E-011  (Modified Grain method)
    Subcooled liquid VP: 6.18E-009 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):  52.99
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.667 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.787E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -12.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1140
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6766  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1509  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2932
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2399
 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):  8.24E-007 Pa (6.18E-009 mm Hg)
  Log Koa (Koawin est  ): 14.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.64 
       Octanol/air (Koa) model:  49.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.0081 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.377 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.421E+004
      Log Koc:  4.153 

 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 = 0.729 (BCF = 5.356)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.372E+011  hours   (5.718E+009 days)
    Half-Life from Model Lake : 1.497E+012  hours   (6.238E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       9.66e-006       4.75         1000       
   Water     27.3            4.32e+003    1000       
   Soil      72.6            8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.67e+003 hr

    Click to predict properties on the Chemicalize site


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