ChemSpider 2D Image | (3E)-2-(1-Ethyl-4(1H)-pyridinylidene)-3-(6-oxo-2,4-cyclohexadien-1-ylidene)-1-propanesulfonate | C16H16NO4S

(3E)-2-(1-Ethyl-4(1H)-pyridinylidene)-3-(6-oxo-2,4-cyclohexadien-1-ylidene)-1-propanesulfonate

  • Molecular FormulaC16H16NO4S
  • Average mass318.368 Da
  • Monoisotopic mass318.080566 Da
  • ChemSpider ID4689102

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

(3E)-2-(1-Ethyl-4(1H)-pyridinyliden)-3-(6-oxo-2,4-cyclohexadien-1-yliden)-1-propansulfonat [German] [ACD/IUPAC Name]
(3E)-2-(1-Ethyl-4(1H)-pyridinylidene)-3-(6-oxo-2,4-cyclohexadien-1-ylidene)-1-propanesulfonate [ACD/IUPAC Name]
(3E)-2-(1-Éthyl-4(1H)-pyridinylidène)-3-(6-oxo-2,4-cyclohexadién-1-ylidène)-1-propanesulfonate [French] [ACD/IUPAC Name]
1-Propanesulfonic acid, 2-(1-ethyl-4(1H)-pyridinylidene)-3-(6-oxo-2,4-cyclohexadien-1-ylidene)-, ion(1-), (3E)- [ACD/Index Name]

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

BAS 01293766 [DBID]
ZINC04903983 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.79
ACD/LogD (pH 5.5): -4.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 86 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-012  (Modified Grain method)
    Subcooled liquid VP: 3.37E-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):  1662
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0752e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.608E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -12.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5054
   Biowin2 (Non-Linear Model)     :   0.9328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4087  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2539  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0502
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3200
 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):  4.49E-008 Pa (3.37E-010 mm Hg)
  Log Koa (Koawin est  ): 13.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  66.8 
       Octanol/air (Koa) model:  10.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.9595 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.542 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.425000 E-17 cm3/molecule-sec
      Half-Life =     0.178 Days (at 7E11 mol/cm3)
      Half-Life =      4.281 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    :  335.9
      Log Koc:  2.526 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.33E+011  hours   (9.71E+009 days)
    Half-Life from Model Lake : 2.542E+012  hours   (1.059E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000213        0.865        1000       
   Water     41.9            900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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