ChemSpider 2D Image | 2-Cyano-N-(3-cyano-4-ethyl-5-methyl-2-thienyl)acetamide | C11H11N3OS

2-Cyano-N-(3-cyano-4-ethyl-5-methyl-2-thienyl)acetamide

  • Molecular FormulaC11H11N3OS
  • Average mass233.290 Da
  • Monoisotopic mass233.062286 Da
  • ChemSpider ID1045816

More details:






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

2-Cyan-N-(3-cyan-4-ethyl-5-methyl-2-thienyl)acetamid [German] [ACD/IUPAC Name]
2-Cyano-N-(3-cyano-4-ethyl-5-methyl-2-thienyl)acetamide [ACD/IUPAC Name]
2-Cyano-N-(3-cyano-4-éthyl-5-méthyl-2-thiényl)acétamide [French] [ACD/IUPAC Name]
2-cyano-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)acetamide
514218-51-0 [RN]
Acetamide, 2-cyano-N-(3-cyano-4-ethyl-5-methyl-2-thienyl)- [ACD/Index Name]
[514218-51-0] [RN]
2-cyano-N-(3-cyano-4-ethyl-5-methyl(2-thienyl))acetamide
2-Cyano-N-(3-cyano-4-ethyl-5-methyl-2-thienyl)-acetamide
2-cyano-N-(3-cyano-4-ethyl-5-methylthien-2-yl)acetamide
More...

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

MFCD03757172 [DBID]
MLS000051674 [DBID]
SMR000080354 [DBID]
ZINC01053791 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 478.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 243.2±28.7 °C
    Index of Refraction: 1.568
    Molar Refractivity: 60.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.32
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 4.06
    ACD/KOC (pH 5.5): 85.10
    ACD/LogD (pH 7.4): -0.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.66
    Polar Surface Area: 105 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 58.9±5.0 dyne/cm
    Molar Volume: 186.2±5.0 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) =  2.85
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  451.41  (Adapted Stein & Brown method)
        Melting Pt (deg C):  189.90  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.48E-009  (Modified Grain method)
        Subcooled liquid VP: 4.53E-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):  57.92
           log Kow used: 2.85 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  954.07 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Thiophenes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.17E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.494E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.85  (KowWin est)
      Log Kaw used:  -12.052  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.902
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.5700
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3150  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4491  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3236
       Biowin6 (MITI Non-Linear Model):   0.0976
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2789
     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):  6.04E-005 Pa (4.53E-007 mm Hg)
      Log Koa (Koawin est  ): 14.902
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0497 
           Octanol/air (Koa) model:  196 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.642 
           Mackay model           :  0.799 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  35.4514 E-12 cm3/molecule-sec
          Half-Life =     0.302 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.620 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.721 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  235.5
          Log Koc:  2.372 
    
     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 = 1.498 (BCF = 31.47)
           log Kow used: 2.85 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.121E+010  hours   (1.717E+009 days)
        Half-Life from Model Lake : 4.496E+011  hours   (1.873E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.60  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     4.48  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       5.89e-007       7.24         1000       
       Water     13.5            900          1000       
       Soil      86.3            1.8e+003     1000       
       Sediment  0.222           8.1e+003     0          
         Persistence Time: 1.75e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement