ChemSpider 2D Image | 4-{(1E)-2-(Benzoylamino)-3-[(3-hydroxypropyl)amino]-3-oxo-1-propen-1-yl}phenyl 4-methylbenzenesulfonate | C26H26N2O6S

4-{(1E)-2-(Benzoylamino)-3-[(3-hydroxypropyl)amino]-3-oxo-1-propen-1-yl}phenyl 4-methylbenzenesulfonate

  • Molecular FormulaC26H26N2O6S
  • Average mass494.559 Da
  • Monoisotopic mass494.151154 Da
  • ChemSpider ID4663462

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{(1E)-2-(Benzoylamino)-3-[(3-hydroxypropyl)amino]-3-oxo-1-propen-1-yl}phenyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
4-{(1E)-2-(Benzoylamino)-3-[(3-hydroxypropyl)amino]-3-oxo-1-propen-1-yl}phenyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
4-{(1E)-2-(Benzoylamino)-3-[(3-hydroxypropyl)amino]-3-oxoprop-1-en-1-yl}phenyl 4-methylbenzenesulfonate
4-Méthylbenzènesulfonate de 4-{(1E)-2-(benzoylamino)-3-[(3-hydroxypropyl)amino]-3-oxo-1-propén-1-yl}phényle [French] [ACD/IUPAC Name]
Benzamide, N-[(E)-1-[[(3-hydroxypropyl)amino]carbonyl]-2-[4-[[(4-methylphenyl)sulfonyl]oxy]phenyl]ethenyl]- [ACD/Index Name]
[4-[(E)-2-benzamido-3-(3-hydroxypropylamino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate
371953-93-4 [RN]
4-[(1E)-2-[(3-HYDROXYPROPYL)CARBAMOYL]-2-(PHENYLFORMAMIDO)ETH-1-EN-1-YL]PHENYL 4-METHYLBENZENE-1-SULFONATE
4-[(1E)-2-[(3-HYDROXYPROPYL)CARBAMOYL]-2-(PHENYLFORMAMIDO)ETH-1-EN-1-YL]PHENYL 4-METHYLBENZENESULFONATE
4-{(1E)-3-[(3-hydroxypropyl)amino]-3-oxo-2-[(phenylcarbonyl)amino]prop-1-en-1-yl}phenyl 4-methylbenzenesulfonate

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

BAS 02717915 [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: 816.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.1 mmHg at 25°C
    Enthalpy of Vaporization: 124.4±3.0 kJ/mol
    Flash Point: 447.3±34.3 °C
    Index of Refraction: 1.619
    Molar Refractivity: 132.5±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 58.55
    ACD/KOC (pH 5.5): 640.94
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 58.52
    ACD/KOC (pH 7.4): 640.61
    Polar Surface Area: 130 Å2
    Polarizability: 52.5±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 377.8±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  778.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  342.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-023  (Modified Grain method)
    Subcooled liquid VP: 2.63E-019 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):  0.8563
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1839 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.95E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.856E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -18.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2739
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1050  (months      )
   Biowin4 (Primary Survey Model) :   3.6109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0421
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5566
 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):  3.51E-017 Pa (2.63E-019 mm Hg)
  Log Koa (Koawin est  ): 21.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E+010 
       Octanol/air (Koa) model:  1.74E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.7520 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.045 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  7.356E+004
      Log Koc:  4.867 

 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 = 1.316 (BCF = 20.71)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  9.95E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.309E+017  hours   (5.452E+015 days)
    Half-Life from Model Lake : 1.428E+018  hours   (5.948E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.0639          3.12         1000       
   Water     13.1            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  1.02            1.3e+004     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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