ChemSpider 2D Image | N-{(1E,6Z)-6-[2-(1-Hydroxy-4(1H)-pyridinylidene)ethylidene]-2,4-cyclohexadien-1-ylidene}-4-methoxybenzenesulfonamide | C20H18N2O4S

N-{(1E,6Z)-6-[2-(1-Hydroxy-4(1H)-pyridinylidene)ethylidene]-2,4-cyclohexadien-1-ylidene}-4-methoxybenzenesulfonamide

  • Molecular FormulaC20H18N2O4S
  • Average mass382.433 Da
  • Monoisotopic mass382.098724 Da
  • ChemSpider ID8018665
  • Double-bond stereo - Double-bond stereo


More details:






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

Benzenesulfonamide, N-[(1E,6Z)-6-[2-(1-hydroxy-4(1H)-pyridinylidene)ethylidene]-2,4-cyclohexadien-1-ylidene]-4-methoxy- [ACD/Index Name]
N-{(1E,6Z)-6-[2-(1-Hydroxy-4(1H)-pyridinyliden)ethyliden]-2,4-cyclohexadien-1-yliden}-4-methoxybenzolsulfonamid [German] [ACD/IUPAC Name]
N-{(1E,6Z)-6-[2-(1-Hydroxy-4(1H)-pyridinylidene)ethylidene]-2,4-cyclohexadien-1-ylidene}-4-methoxybenzenesulfonamide [ACD/IUPAC Name]
N-{(1E,6Z)-6-[2-(1-Hydroxy-4(1H)-pyridinylidène)éthylidène]-2,4-cyclohexadién-1-ylidène}-4-méthoxybenzènesulfonamide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 592.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 312.0±32.9 °C
Index of Refraction: 1.605
Molar Refractivity: 105.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.38
ACD/KOC (pH 5.5): 567.36
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 48.87
ACD/KOC (pH 7.4): 561.40
Polar Surface Area: 88 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 307.6±7.0 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) =  6.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-015  (Modified Grain method)
    Subcooled liquid VP: 4.57E-013 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):  0.01491
       log Kow used: 6.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.092772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.231E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.35  (KowWin est)
  Log Kaw used:  -9.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6974
   Biowin2 (Non-Linear Model)     :   0.4567
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2959  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3731  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1352
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1824
 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):  6.09E-011 Pa (4.57E-013 mm Hg)
  Log Koa (Koawin est  ): 15.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.92E+004 
       Octanol/air (Koa) model:  585 
   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 = 355.4164 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.668 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.970000 E-17 cm3/molecule-sec
      Half-Life =     0.582 Days (at 7E11 mol/cm3)
      Half-Life =     13.961 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    :  5.385E+005
      Log Koc:  5.731 

 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 = 4.188 (BCF = 1.541e+004)
       log Kow used: 6.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.978E+007  hours   (2.074E+006 days)
    Half-Life from Model Lake : 5.431E+008  hours   (2.263E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.19  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.41  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       0.0115          0.687        1000       
   Water     2.95            900          1000       
   Soil      32.1            1.8e+003     1000       
   Sediment  65              8.1e+003     0          
     Persistence Time: 2.77e+003 hr




                    

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