ChemSpider 2D Image | 4-Methoxy-N-{2-[(E)-2-(4-pyridinyl)vinyl]phenyl}benzenesulfonamide | C20H18N2O3S

4-Methoxy-N-{2-[(E)-2-(4-pyridinyl)vinyl]phenyl}benzenesulfonamide

  • Molecular FormulaC20H18N2O3S
  • Average mass366.434 Da
  • Monoisotopic mass366.103821 Da
  • ChemSpider ID4897186
  • Double-bond stereo - Double-bond stereo


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

(E)-4-(2-(2-(N-(4-Methoxybenzenesulfonyl)amino)phenyl)ethenyl)pyridine
4-Methoxy-N-{2-[(E)-2-(4-pyridinyl)vinyl]phenyl}benzenesulfonamide [ACD/IUPAC Name]
4-Méthoxy-N-{2-[(E)-2-(4-pyridinyl)vinyl]phényl}benzènesulfonamide [French] [ACD/IUPAC Name]
4-Methoxy-N-{2-[(E)-2-(4-pyridinyl)vinyl]phenyl}benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-methoxy-N-(2-((1E)-2-(4-pyridinyl)ethenyl)phenyl)-
Benzenesulfonamide, 4-methoxy-N-(2-(2-(4-pyridinyl)ethenyl)phenyl)-, (E)-
Benzenesulfonamide, 4-methoxy-N-[2-[(E)-2-(4-pyridinyl)ethenyl]phenyl]- [ACD/Index Name]
(E)-4-(2-(2-(N-(4-METHOXYBENZENESULFONYL)AMINO)PHENYL)VINYL)PYRIDINE
(E)-4-(2-(2-(p-Methoxybenzenesulfonamide)phenyl)ethenyl)pyridine
(E)-4-Methoxy-N-(2-(2-(pyridin-4-yl)vinyl)phenyl)benzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HMN-154 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 553.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 288.6±32.9 °C
Index of Refraction: 1.652
Molar Refractivity: 102.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 132.85
ACD/KOC (pH 5.5): 827.47
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 343.43
ACD/KOC (pH 7.4): 2139.05
Polar Surface Area: 77 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 60.9±3.0 dyne/cm
Molar Volume: 279.0±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.84E-011  (Modified Grain method)
    Subcooled liquid VP: 1.17E-008 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):  1.693
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7008 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.802E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -10.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5504
   Biowin2 (Non-Linear Model)     :   0.1702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1171  (months      )
   Biowin4 (Primary Survey Model) :   3.3774  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1049
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2834
 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):  1.56E-006 Pa (1.17E-008 mm Hg)
  Log Koa (Koawin est  ): 14.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92 
       Octanol/air (Koa) model:  166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.2801 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 109.8801 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.255 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.168 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.844E+004
      Log Koc:  4.993 

 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 = 2.423 (BCF = 264.8)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.707E+009  hours   (1.128E+008 days)
    Half-Life from Model Lake : 2.953E+010  hours   (1.231E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.00021         1.17         1000       
   Water     8.44            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.93            1.3e+004     0          
     Persistence Time: 2.93e+003 hr




                    

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