ChemSpider 2D Image | 4-(2-{[2-(Benzyloxy)-5-chlorobenzyl]amino}ethyl)benzenesulfonamide | C22H23ClN2O3S

4-(2-{[2-(Benzyloxy)-5-chlorobenzyl]amino}ethyl)benzenesulfonamide

  • Molecular FormulaC22H23ClN2O3S
  • Average mass430.948 Da
  • Monoisotopic mass430.111786 Da
  • ChemSpider ID2254066

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

4-(2-{[2-(Benzyloxy)-5-chlorbenzyl]amino}ethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-(2-{[2-(Benzyloxy)-5-chlorobenzyl]amino}ethyl)benzenesulfonamide [ACD/IUPAC Name]
4-(2-{[2-(Benzyloxy)-5-chlorobenzyl]amino}éthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-[2-[(5-chloro-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide
Benzenesulfonamide, 4-[2-[[[5-chloro-2-(phenylmethoxy)phenyl]methyl]amino]ethyl]- [ACD/Index Name]
4-[2-({[2-(BENZYLOXY)-5-CHLOROPHENYL]METHYL}AMINO)ETHYL]BENZENE-1-SULFONAMIDE
4-[2-({[2-(BENZYLOXY)-5-CHLOROPHENYL]METHYL}AMINO)ETHYL]BENZENESULFONAMIDE
4-[2-(2-Benzyloxy-5-chloro-benzylamino)-ethyl]-benzenesulfonamide
774554-94-8 [RN]
AC1MG87M
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-970/42784265 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 607.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.2±3.0 kJ/mol
    Flash Point: 320.9±34.3 °C
    Index of Refraction: 1.620
    Molar Refractivity: 117.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.94
    ACD/LogD (pH 5.5): 1.80
    ACD/BCF (pH 5.5): 3.00
    ACD/KOC (pH 5.5): 12.66
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 124.09
    ACD/KOC (pH 7.4): 523.40
    Polar Surface Area: 90 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 53.5±3.0 dyne/cm
    Molar Volume: 333.9±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-012  (Modified Grain method)
    Subcooled liquid VP: 5.43E-010 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):  4.075
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11929 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.228E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -11.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8285
   Biowin2 (Non-Linear Model)     :   0.6475
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9537  (months      )
   Biowin4 (Primary Survey Model) :   3.1174  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3543
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2483
 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):  7.24E-008 Pa (5.43E-010 mm Hg)
  Log Koa (Koawin est  ): 16.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.4 
       Octanol/air (Koa) model:  3.14E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.7466 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.701E+006
      Log Koc:  6.231 

 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 = 2.628 (BCF = 424.6)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.046E+010  hours   (1.269E+009 days)
    Half-Life from Model Lake : 3.323E+011  hours   (1.385E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.000477        2.5          1000       
   Water     8.06            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  5.22            1.3e+004     0          
     Persistence Time: 3e+003 hr

    Click to predict properties on the Chemicalize site


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