ChemSpider 2D Image | (E)-N-(4-Methoxyphenyl)-2-phenylethenesulfonamide | C15H15NO3S

(E)-N-(4-Methoxyphenyl)-2-phenylethenesulfonamide

  • Molecular FormulaC15H15NO3S
  • Average mass289.349 Da
  • Monoisotopic mass289.077271 Da
  • ChemSpider ID671087

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-(4-Methoxyphenyl)-2-phenylethenesulfonamide [ACD/IUPAC Name]
(E)-N-(4-Méthoxyphényl)-2-phényléthènesulfonamide [French] [ACD/IUPAC Name]
(E)-N-(4-Methoxyphenyl)-2-phenylethensulfonamid [German] [ACD/IUPAC Name]
Ethenesulfonamide, N-(4-methoxyphenyl)-2-phenyl-, (E)- [ACD/Index Name]
289629-29-4 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL472256/
N-(4-methoxyphenyl)-2-phenylethene-1-sulfonamide

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

MLS000393822 [DBID]
SMR000247889 [DBID]
ZINC00245212 [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: 457.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 230.4±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 79.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 196.27
ACD/KOC (pH 5.5): 1523.23
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 188.95
ACD/KOC (pH 7.4): 1466.45
Polar Surface Area: 64 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 222.8±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.04E-008  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  23.6
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.843 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.66E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.297E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -6.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8698
   Biowin2 (Non-Linear Model)     :   0.9501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5236  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5123  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1333
   Biowin6 (MITI Non-Linear Model):   0.0340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1468
 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):  0.000272 Pa (2.04E-006 mm Hg)
  Log Koa (Koawin est  ): 9.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.011 
       Octanol/air (Koa) model:  0.00123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.285 
       Mackay model           :  0.469 
       Octanol/air (Koa) model:  0.0898 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.9622 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 103.5622 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.338 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.239 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.377 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2522
      Log Koc:  3.402 

 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 = 1.805 (BCF = 63.8)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  8.66E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.15E+005  hours   (4792 days)
    Half-Life from Model Lake : 1.255E+006  hours   (5.228E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       0.0497          2.43         1000       
   Water     15.1            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.609           8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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