ChemSpider 2D Image | (2E)-N-(3-Nitrophenyl)-3-(2-thienyl)acrylamide | C13H10N2O3S

(2E)-N-(3-Nitrophenyl)-3-(2-thienyl)acrylamide

  • Molecular FormulaC13H10N2O3S
  • Average mass274.295 Da
  • Monoisotopic mass274.041199 Da
  • ChemSpider ID783658

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(3-Nitrophenyl)-3-(2-thienyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-(3-Nitrophenyl)-3-(2-thienyl)acrylamide [ACD/IUPAC Name]
(2E)-N-(3-Nitrophényl)-3-(2-thiényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-(3-nitrophenyl)-3-(2-thienyl)-, (2E)- [ACD/Index Name]
(2E)-N-(3-nitrophenyl)-3-(2-thienyl)prop-2-enamide
(2E)-N-(3-nitrophenyl)-3-(thiophen-2-yl)prop-2-enamide
(E)-N-(3-nitrophenyl)-3-thiophen-2-ylprop-2-enamide
64741-19-1 [RN]
MFCD03379121
N-(3-Nitro-phenyl)-3-thiophen-2-yl-acrylamide

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

ZINC00473244 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 507.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 260.5±30.1 °C
    Index of Refraction: 1.722
    Molar Refractivity: 76.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 3.18
    ACD/BCF (pH 5.5): 153.67
    ACD/KOC (pH 5.5): 1278.69
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 153.66
    ACD/KOC (pH 7.4): 1278.65
    Polar Surface Area: 103 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 65.5±3.0 dyne/cm
    Molar Volume: 192.7±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-009  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  8.127
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.792 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.297E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -10.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5221
   Biowin2 (Non-Linear Model)     :   0.3310
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3692  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0949
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7609
 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):  2.52E-005 Pa (1.89E-007 mm Hg)
  Log Koa (Koawin est  ): 14.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.811 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4270 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  35.0870 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.958 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.658 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): 0.858 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1852
      Log Koc:  3.268 

 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 = 1.948 (BCF = 88.82)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.108E+009  hours   (1.295E+008 days)
    Half-Life from Model Lake :  3.39E+010  hours   (1.413E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       1.65e-005       6.08         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.736           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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