ChemSpider 2D Image | N-(4-{(2E)-3-[4-(Methylsulfanyl)phenyl]-2-propenoyl}phenyl)butanamide | C20H21NO2S

N-(4-{(2E)-3-[4-(Methylsulfanyl)phenyl]-2-propenoyl}phenyl)butanamide

  • Molecular FormulaC20H21NO2S
  • Average mass339.451 Da
  • Monoisotopic mass339.129303 Da
  • ChemSpider ID4866754

  • Double-bond stereo - Double-bond stereo

More details:

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

Butanamide, N-[4-[(2E)-3-[4-(methylthio)phenyl]-1-oxo-2-propen-1-yl]phenyl]- [ACD/Index Name]
N-(4-{(2E)-3-[4-(Methylsulfanyl)phenyl]-2-propenoyl}phenyl)butanamid [German] [ACD/IUPAC Name]
N-(4-{(2E)-3-[4-(Methylsulfanyl)phenyl]-2-propenoyl}phenyl)butanamide [ACD/IUPAC Name]
N-(4-{(2E)-3-[4-(Méthylsulfanyl)phényl]-2-propenoyl}phényl)butanamide [French] [ACD/IUPAC Name]
1164496-83-6 [RN]
butanamide, N-[4-[(2E)-3-[4-(methylthio)phenyl]-1-oxo-2-propenyl]phenyl]-
N-(4-{(2E)-3-[4-(methylsulfanyl)phenyl]prop-2-enoyl}phenyl)butanamide
N-(4-{(2E)-3-[4-(methylthio)phenyl]prop-2-enoyl}phenyl)butanamide
N-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide
N-{4-[(2E)-3-[4-(METHYLSULFANYL)PHENYL]PROP-2-ENOYL]PHENYL}BUTANAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-979/41971601 [DBID]
MLS000324855 [DBID]
SMR000161085 [DBID]
ZINC04649228 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 576.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 302.5±30.1 °C
    Index of Refraction: 1.611
    Molar Refractivity: 100.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.86
    ACD/LogD (pH 5.5): 4.06
    ACD/BCF (pH 5.5): 719.25
    ACD/KOC (pH 5.5): 3859.72
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 719.25
    ACD/KOC (pH 7.4): 3859.72
    Polar Surface Area: 71 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 51.2±5.0 dyne/cm
    Molar Volume: 288.9±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.94E-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):  1.39
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.248 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.269E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -12.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8029
   Biowin2 (Non-Linear Model)     :   0.6051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3723  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5412  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1244
   Biowin6 (MITI Non-Linear Model):   0.0256
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1413
 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):  1.19E-006 Pa (8.94E-009 mm Hg)
  Log Koa (Koawin est  ): 16.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52 
       Octanol/air (Koa) model:  9.89E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.6095 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  51.2695 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.640 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.503 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): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9222
      Log Koc:  3.965 

 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 = 1.807 (BCF = 64.17)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.932E+010  hours   (3.305E+009 days)
    Half-Life from Model Lake : 8.653E+011  hours   (3.605E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       1.39e-005       4.39         1000       
   Water     10.4            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  5.51            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

    Click to predict properties on the Chemicalize site


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