ChemSpider 2D Image | (2E)-N-(4-Bromophenyl)-3-(2-thienyl)acrylamide | C13H10BrNOS

(2E)-N-(4-Bromophenyl)-3-(2-thienyl)acrylamide

  • Molecular FormulaC13H10BrNOS
  • Average mass308.194 Da
  • Monoisotopic mass306.966644 Da
  • ChemSpider ID784905

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(4-Bromophenyl)-3-(2-thienyl)acrylamide [ACD/IUPAC Name]
(2E)-N-(4-Bromophényl)-3-(2-thiényl)acrylamide [French] [ACD/IUPAC Name]
(2E)-N-(4-Bromphenyl)-3-(2-thienyl)acrylamid [German] [ACD/IUPAC Name]
2-Propenamide, N-(4-bromophenyl)-3-(2-thienyl)-, (2E)- [ACD/Index Name]
(2E)-N-(4-bromophenyl)-3-(2-thienyl)prop-2-enamide
(2E)-N-(4-bromophenyl)-3-(thiophen-2-yl)prop-2-enamide
MFCD03388495
N-(4-Bromo-phenyl)-3-thiophen-2-yl-acrylamide

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

ZINC00474915 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 485.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 247.2±28.7 °C
Index of Refraction: 1.715
Molar Refractivity: 77.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 428.37
ACD/KOC (pH 5.5): 2663.56
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 428.36
ACD/KOC (pH 7.4): 2663.49
Polar Surface Area: 57 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 197.0±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-008  (Modified Grain method)
    Subcooled liquid VP: 7.9E-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):  6.328
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.973 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.070E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -8.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7006
   Biowin2 (Non-Linear Model)     :   0.4123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3279  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4550  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1586
   Biowin6 (MITI Non-Linear Model):   0.0437
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5468
 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):  0.000105 Pa (7.9E-007 mm Hg)
  Log Koa (Koawin est  ): 12.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0285 
       Octanol/air (Koa) model:  1.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.507 
       Mackay model           :  0.695 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9261 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  43.5861 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.136 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.945 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): 0.601 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2601
      Log Koc:  3.415 

 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 = 2.221 (BCF = 166.4)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.263E+007  hours   (1.36E+006 days)
    Half-Life from Model Lake :  3.56E+008  hours   (1.483E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.00055         5.06         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.62            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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