ChemSpider 2D Image | (2E)-N-(Diethylcarbamothioyl)-3-(2-thienyl)acrylamide | C12H16N2OS2

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

  • Molecular FormulaC12H16N2OS2
  • Average mass268.398 Da
  • Monoisotopic mass268.070404 Da
  • ChemSpider ID4710616

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(Diethylcarbamothioyl)-3-(2-thienyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-(Diethylcarbamothioyl)-3-(2-thienyl)acrylamide [ACD/IUPAC Name]
(2E)-N-(Diéthylcarbamothioyl)-3-(2-thiényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-[(diethylamino)thioxomethyl]-3-(2-thienyl)-, (2E)- [ACD/Index Name]
N-[(diethylamino)carbonothioyl]-3-(2-thienyl)acrylamide

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.628
Molar Refractivity: 78.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.52
ACD/KOC (pH 5.5): 224.40
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.74
ACD/KOC (pH 7.4): 211.51
Polar Surface Area: 93 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 220.6±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-008  (Modified Grain method)
    Subcooled liquid VP: 1.13E-006 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):  80.31
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.699 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.134E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -8.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0401
   Biowin2 (Non-Linear Model)     :   0.9899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4976  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8714  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3036
   Biowin6 (MITI Non-Linear Model):   0.1057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8402
 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):  0.000151 Pa (1.13E-006 mm Hg)
  Log Koa (Koawin est  ): 11.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0199 
       Octanol/air (Koa) model:  0.0634 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.418 
       Mackay model           :  0.614 
       Octanol/air (Koa) model:  0.835 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.9066 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 120.5667 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.089 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.065 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): 0.516 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  641
      Log Koc:  2.807 

 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 = 1.433 (BCF = 27.12)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.719E+007  hours   (7.162E+005 days)
    Half-Life from Model Lake : 1.875E+008  hours   (7.813E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.000857        2.01         1000       
   Water     14              900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.194           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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