ChemSpider 2D Image | (2E)-N-{2-[(2-Chlorobenzyl)sulfanyl]ethyl}-3-phenylacrylamide | C18H18ClNOS

(2E)-N-{2-[(2-Chlorobenzyl)sulfanyl]ethyl}-3-phenylacrylamide

  • Molecular FormulaC18H18ClNOS
  • Average mass331.860 Da
  • Monoisotopic mass331.079773 Da
  • ChemSpider ID1690233

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-{2-[(2-Chlorbenzyl)sulfanyl]ethyl}-3-phenylacrylamid [German] [ACD/IUPAC Name]
(2E)-N-{2-[(2-Chlorobenzyl)sulfanyl]ethyl}-3-phenylacrylamide [ACD/IUPAC Name]
(2E)-N-{2-[(2-Chlorobenzyl)sulfanyl]éthyl}-3-phénylacrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-[2-[[(2-chlorophenyl)methyl]thio]ethyl]-3-phenyl-, (2E)- [ACD/Index Name]
(2E)-N-(2-{[(2-CHLOROPHENYL)METHYL]SULFANYL}ETHYL)-3-PHENYLPROP-2-ENAMIDE
(2E)-N-{2-[(2-chlorobenzyl)sulfanyl]ethyl}-3-phenylprop-2-enamide
N-[2-(2-Chloro-benzylsulfanyl)-ethyl]-3-phenyl-acrylamide
N-{2-[(2-chlorobenzyl)thio]ethyl}-3-phenylacrylamide

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

BIM-0028852.P001 [DBID]
MLS000570473 [DBID]
SMR000186899 [DBID]
ZINC02924176 [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: 544.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 282.9±30.1 °C
Index of Refraction: 1.631
Molar Refractivity: 97.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1881.55
ACD/KOC (pH 5.5): 7682.36
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1881.55
ACD/KOC (pH 7.4): 7682.37
Polar Surface Area: 54 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 272.5±3.0 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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-010  (Modified Grain method)
    Subcooled liquid VP: 4.36E-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):  1.991
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2396 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.91E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.070E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -10.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7454
   Biowin2 (Non-Linear Model)     :   0.6838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2270  (months      )
   Biowin4 (Primary Survey Model) :   3.4139  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0129
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8772
 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):  5.81E-006 Pa (4.36E-008 mm Hg)
  Log Koa (Koawin est  ): 14.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.516 
       Octanol/air (Koa) model:  203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.4004 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  54.0604 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.497 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.374 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): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.547E+005
      Log Koc:  5.406 

 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 = 2.548 (BCF = 352.9)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.91E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.172E+009  hours   (9.051E+007 days)
    Half-Life from Model Lake :  2.37E+010  hours   (9.874E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       6.51e-005       4.19         1000       
   Water     8.19            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.18            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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