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ChemSpider 2D Image | (2E)-N-(3-Bromobenzyl)-3-(4-chlorophenyl)-N-(1,1-dioxidotetrahydro-3-thiophenyl)acrylamide | C20H19BrClNO3S

(2E)-N-(3-Bromobenzyl)-3-(4-chlorophenyl)-N-(1,1-dioxidotetrahydro-3-thiophenyl)acrylamide

  • Molecular FormulaC20H19BrClNO3S
  • Average mass468.792 Da
  • Monoisotopic mass466.995758 Da
  • ChemSpider ID4875753
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-N-(3-Brombenzyl)-3-(4-chlorphenyl)-N-(1,1-dioxidotetrahydro-3-thiophenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-(3-Bromobenzyl)-3-(4-chlorophenyl)-N-(1,1-dioxidotetrahydro-3-thiophenyl)acrylamide [ACD/IUPAC Name]
(2E)-N-(3-Bromobenzyl)-3-(4-chlorophenyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)acrylamide
(2E)-N-(3-Bromobenzyl)-3-(4-chlorophényl)-N-(1,1-dioxydotétrahydro-3-thiophényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-[(3-bromophenyl)methyl]-3-(4-chlorophenyl)-N-(tetrahydro-1,1-dioxido-3-thienyl)-, (2E)- [ACD/Index Name]
(2E)-N-(1,1-dioxothiolan-3-yl)-N-[(3-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide
(2E)-N-(3-bromobenzyl)-3-(4-chlorophenyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)prop-2-enamide
(E)-N-[(3-bromophenyl)methyl]-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
877806-04-7 [RN]
c20h19brclno3s
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 707.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.5±3.0 kJ/mol
Flash Point: 381.7±32.9 °C
Index of Refraction: 1.660
Molar Refractivity: 111.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 258.76
ACD/KOC (pH 5.5): 1856.74
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 258.76
ACD/KOC (pH 7.4): 1856.74
Polar Surface Area: 63 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 63.4±5.0 dyne/cm
Molar Volume: 302.5±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.52E-012  (Modified Grain method)
    Subcooled liquid VP: 9.39E-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):  0.9556
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.918E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -13.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4418
   Biowin2 (Non-Linear Model)     :   0.0095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7664  (months      )
   Biowin4 (Primary Survey Model) :   3.0580  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2889
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3725
 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):  1.25E-007 Pa (9.39E-010 mm Hg)
  Log Koa (Koawin est  ): 16.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24 
       Octanol/air (Koa) model:  1.19E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.9846 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  65.6446 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.038 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.955 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.435E+005
      Log Koc:  5.387 

 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 = 2.072 (BCF = 117.9)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.338E+011  hours   (2.641E+010 days)
    Half-Life from Model Lake : 6.915E+012  hours   (2.881E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       1.45e-005       3.53         1000       
   Water     9.03            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1               1.3e+004     0          
     Persistence Time: 2.85e+003 hr




                    

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