ChemSpider 2D Image | (2E)-N-(Morpholin-4-ylcarbothioyl)-3-(2-thienyl)acrylamide | C12H14N2O2S2

(2E)-N-(Morpholin-4-ylcarbothioyl)-3-(2-thienyl)acrylamide

  • Molecular FormulaC12H14N2O2S2
  • Average mass282.382 Da
  • Monoisotopic mass282.049683 Da
  • ChemSpider ID1160780

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(4-Morpholinylcarbonothioyl)-3-(2-thienyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-(4-Morpholinylcarbonothioyl)-3-(2-thienyl)acrylamide [ACD/IUPAC Name]
(2E)-N-(4-Morpholinylcarbonothioyl)-3-(2-thiényl)acrylamide [French] [ACD/IUPAC Name]
(2E)-N-(Morpholin-4-ylcarbothioyl)-3-(2-thienyl)acrylamide
(2E)-N-(morpholin-4-ylcarbothioyl)-3-(thiophen-2-yl)prop-2-enamide
2-Propenamide, N-(4-morpholinylthioxomethyl)-3-(2-thienyl)-, (2E)- [ACD/Index Name]
(2E)-N-(morpholin-4-ylcarbonothioyl)-3-(thiophen-2-yl)prop-2-enamide
(2E)-N-(morpholin-4-ylthioxomethyl)-3-(2-thienyl)prop-2-enamide
(E)-N-(morpholine-4-carbothioyl)-3-thiophen-2-ylprop-2-enamide
344404-72-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00286630 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.667
    Molar Refractivity: 77.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.04
    ACD/LogD (pH 5.5): 1.03
    ACD/BCF (pH 5.5): 3.55
    ACD/KOC (pH 5.5): 86.15
    ACD/LogD (pH 7.4): 1.01
    ACD/BCF (pH 7.4): 3.41
    ACD/KOC (pH 7.4): 82.88
    Polar Surface Area: 102 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 65.9±3.0 dyne/cm
    Molar Volume: 208.5±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-009  (Modified Grain method)
    Subcooled liquid VP: 2.62E-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):  986.6
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  523.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.638E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -11.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6861
   Biowin2 (Non-Linear Model)     :   0.7215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4581  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8415  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2427
   Biowin6 (MITI Non-Linear Model):   0.0693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4703
 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):  3.49E-005 Pa (2.62E-007 mm Hg)
  Log Koa (Koawin est  ): 12.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0859 
       Octanol/air (Koa) model:  0.695 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.756 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.0187 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 177.6787 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.733 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.722 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): 0.815 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.45
      Log Koc:  1.854 

 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 = 0.379 (BCF = 2.395)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.534E+009  hours   (1.889E+008 days)
    Half-Life from Model Lake : 4.946E+010  hours   (2.061E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.38e-005       1.39         1000       
   Water     34.8            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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