ChemSpider 2D Image | SB366791 | C16H14ClNO2

SB366791

  • Molecular FormulaC16H14ClNO2
  • Average mass287.741 Da
  • Monoisotopic mass287.071320 Da
  • ChemSpider ID580962

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Chlorophenyl)-N-(3-methoxyphenyl)acrylamide [ACD/IUPAC Name]
(2E)-3-(4-Chlorophényl)-N-(3-méthoxyphényl)acrylamide [French] [ACD/IUPAC Name]
(2E)-3-(4-Chlorphenyl)-N-(3-methoxyphenyl)acrylamid [German] [ACD/IUPAC Name]
2-Propenamide, 3-(4-chlorophenyl)-N-(3-methoxyphenyl)-, (2E)- [ACD/Index Name]
3-(4-chlorophenyl)-N-(3-methoxyphenyl)-2-propenamide
472981-92-3 [RN]
MFCD01033818 [MDL number]
N-(3-Methoxyphenyl)-4-chlorocinnamide
SB366791
(2E)-3-(4-chlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SB-366791 [DBID]
S0441_SIGMA [DBID]
UN2811 [DBID]
ZINC00009321 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold for research purposes under agreement from GlaxoSmithKline Tocris Bioscience 1615

    • Bio Activity:

      Ion Channels Tocris Bioscience 1615
      Potent, selective and competitive vanilloid TRPV1 receptor antagonist (pA2 = 7.71 at hVR1); antagonizes hTRPV1 receptors activated by agonists, noxious heat, but not protons. Displays selectivity over a wide range of receptors and systems including CB1 and CB2 receptors, voltage-gated Ca2+ channels and the hyperpolarization-activated current (Ih). Also available as part of the Vanilloid TRPV1 Receptor Tocriset?. Tocris Bioscience 1615
      Potent, selective and competitive vanilloid TRPV1 receptor antagonist (pA2 = 7.71 at hVR1); antagonizes hTRPV1 receptors activated by agonists, noxious heat, but not protons. Displays selectivity over a wide range of receptors and systems including CB1 and CB2 receptors, voltage-gated Ca2+ channels and the hyperpolarization-activated current (Ih). Also available as part of the Vanilloid TRPV1 Rece ptor Tocriset™. Tocris Bioscience 1615
      Potent, selective, competitive TRPV1 antagonist Tocris Bioscience 1615
      Transient Receptor Potential Channels Tocris Bioscience 1615
      TRPV Tocris Bioscience 1615

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

Density: 1.3±0.1 g/cm3
Boiling Point: 494.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 252.7±28.7 °C
Index of Refraction: 1.650
Molar Refractivity: 82.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 955.06
ACD/KOC (pH 5.5): 4728.30
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 955.06
ACD/KOC (pH 7.4): 4728.29
Polar Surface Area: 38 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 227.3±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-008  (Modified Grain method)
    Subcooled liquid VP: 5.63E-007 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):  8.078
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5765 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.578E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -9.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7702
   Biowin2 (Non-Linear Model)     :   0.8637
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2444  (months      )
   Biowin4 (Primary Survey Model) :   3.5498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2627
   Biowin6 (MITI Non-Linear Model):   0.0598
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9461
 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):  7.51E-005 Pa (5.63E-007 mm Hg)
  Log Koa (Koawin est  ): 13.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.04 
       Octanol/air (Koa) model:  6.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.591 
       Mackay model           :  0.762 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.5696 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 223.2296 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.582 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.575 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): 0.676 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3414
      Log Koc:  3.533 

 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 = 2.233 (BCF = 171)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  6.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.554E+008  hours   (6.476E+006 days)
    Half-Life from Model Lake : 1.696E+009  hours   (7.065E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       8.93e-005       1.11         1000       
   Water     8.75            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.64            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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