ChemSpider 2D Image | (2E)-N-{2-[(4-Chlorophenyl)sulfanyl]ethyl}-3-(4-methoxyphenyl)acrylamide | C18H18ClNO2S

(2E)-N-{2-[(4-Chlorophenyl)sulfanyl]ethyl}-3-(4-methoxyphenyl)acrylamide

  • Molecular FormulaC18H18ClNO2S
  • Average mass347.859 Da
  • Monoisotopic mass347.074677 Da
  • ChemSpider ID1704142

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-{2-[(4-Chlorophenyl)sulfanyl]ethyl}-3-(4-methoxyphenyl)acrylamide [ACD/IUPAC Name]
(2E)-N-{2-[(4-Chlorophényl)sulfanyl]éthyl}-3-(4-méthoxyphényl)acrylamide [French] [ACD/IUPAC Name]
(2E)-N-{2-[(4-Chlorphenyl)sulfanyl]ethyl}-3-(4-methoxyphenyl)acrylamid [German] [ACD/IUPAC Name]
2-Propenamide, N-[2-[(4-chlorophenyl)thio]ethyl]-3-(4-methoxyphenyl)-, (2E)- [ACD/Index Name]
(2E)-N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-3-(4-methoxyphenyl)prop-2-enamide
N-[2-(4-Chloro-phenylsulfanyl)-ethyl]-3-(4-methoxy-phenyl)-acrylamide
N-{2-[(4-chlorophenyl)thio]ethyl}-3-(4-methoxyphenyl)acrylamide

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

ZINC02979845 [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: 577.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 303.1±30.1 °C
Index of Refraction: 1.621
Molar Refractivity: 97.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1165.25
ACD/KOC (pH 5.5): 5451.84
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1165.25
ACD/KOC (pH 7.4): 5451.83
Polar Surface Area: 64 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 277.0±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-010  (Modified Grain method)
    Subcooled liquid VP: 2.16E-008 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):  1.453
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.99702 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.20E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.552E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -11.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7416
   Biowin2 (Non-Linear Model)     :   0.7297
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1115  (months      )
   Biowin4 (Primary Survey Model) :   3.4631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1826
   Biowin6 (MITI Non-Linear Model):   0.0258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8941
 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):  2.88E-006 Pa (2.16E-008 mm Hg)
  Log Koa (Koawin est  ): 15.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04 
       Octanol/air (Koa) model:  1.55E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.6280 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  66.2880 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.017 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.936 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): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.631E+004
      Log Koc:  4.984 

 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 = 2.584 (BCF = 384.1)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  7.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.517E+010  hours   (6.319E+008 days)
    Half-Life from Model Lake : 1.655E+011  hours   (6.894E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       1.93e-005       3.5          1000       
   Water     8.11            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  4.66            1.3e+004     0          
     Persistence Time: 3e+003 hr

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