ChemSpider 2D Image | (2E,4E)-6-[(4-Chlorophenyl)sulfanyl]-N-hydroxy-2,4-hexadienamide | C12H12ClNO2S

(2E,4E)-6-[(4-Chlorophenyl)sulfanyl]-N-hydroxy-2,4-hexadienamide

  • Molecular FormulaC12H12ClNO2S
  • Average mass269.747 Da
  • Monoisotopic mass269.027740 Da
  • ChemSpider ID8553847

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E)-6-(4-Chloro-phenylsulfanyl); -hexa-2,4-dienoic acid hydroxyamide
(2E,4E)-6-(4-CHLORO-PHENYLSULFANYL)-HEXA-2,4-DIENOIC ACID HYDROXYAMIDE
(2E,4E)-6-[(4-Chlorophenyl)sulfanyl]-N-hydroxy-2,4-hexadienamide [ACD/IUPAC Name]
(2E,4E)-6-[(4-Chlorophényl)sulfanyl]-N-hydroxy-2,4-hexadiénamide [French] [ACD/IUPAC Name]
(2E,4E)-6-[(4-Chlorophenyl)sulfanyl]-N-hydroxyhexa-2,4-dienamide
(2E,4E)-6-[(4-Chlorphenyl)sulfanyl]-N-hydroxy-2,4-hexadienamid [German] [ACD/IUPAC Name]
2,4-Hexadienamide, 6-[(4-chlorophenyl)thio]-N-hydroxy-, (2E,4E)- [ACD/Index Name]
698387-81-4 [RN]
(2E,4E)-6-((4-Chlorophenyl)thio)-N-hydroxyhexa-2,4-dienamide
(2E,4E)-6-(4-Chloro-phenylsulfanyl)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.634
Molar Refractivity: 72.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.32
ACD/KOC (pH 5.5): 566.75
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 46.94
ACD/KOC (pH 7.4): 539.36
Polar Surface Area: 75 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 57.9±5.0 dyne/cm
Molar Volume: 202.7±5.0 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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-011  (Modified Grain method)
    Subcooled liquid VP: 2.4E-009 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):  99.24
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  387.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.627E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -11.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4367
   Biowin2 (Non-Linear Model)     :   0.0553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3965  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0229
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2160
 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):  3.2E-007 Pa (2.4E-009 mm Hg)
  Log Koa (Koawin est  ): 14.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38 
       Octanol/air (Koa) model:  72.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.1555 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.940 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.523E+004
      Log Koc:  4.183 

 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 = 1.344 (BCF = 22.06)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.606E+010  hours   (1.086E+009 days)
    Half-Life from Model Lake : 2.843E+011  hours   (1.185E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.000139        2.23         1000       
   Water     14.8            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.161           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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