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Search term: MF = 'C_{12}H_{16}N_{2}O_{2}S'
ChemSpider 2D Image | 2-[(Cyclopropylcarbonyl)amino]-4-ethyl-5-methyl-3-thiophenecarboxamide | C12H16N2O2S

2-[(Cyclopropylcarbonyl)amino]-4-ethyl-5-methyl-3-thiophenecarboxamide

  • Molecular FormulaC12H16N2O2S
  • Average mass252.333 Da
  • Monoisotopic mass252.093246 Da
  • ChemSpider ID3863223

More details:

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

2-[(Cyclopropylcarbonyl)amino]-4-ethyl-5-methyl-3-thiophencarboxamid [German] [ACD/IUPAC Name]
2-[(Cyclopropylcarbonyl)amino]-4-ethyl-5-methyl-3-thiophenecarboxamide [ACD/IUPAC Name]
2-[(Cyclopropylcarbonyl)amino]-4-éthyl-5-méthyl-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
3-Thiophenecarboxamide, 2-[(cyclopropylcarbonyl)amino]-4-ethyl-5-methyl- [ACD/Index Name]
2-(cyclopropanecarbonylamino)-4-ethyl-5-methylthiophene-3-carboxamide
2-(Cyclopropanecarbonyl-amino)-4-ethyl-5-methyl-thiophene-3-carboxylic acid amide
2-(cyclopropanecarboxamido)-4-ethyl-5-methylthiophene-3-carboxamide
2-(cyclopropylcarbonylamino)-4-ethyl-5-methylthiophene-3-carboxamide
2-[(cyclopropylcarbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxamide
2-CYCLOPROPANEAMIDO-4-ETHYL-5-METHYLTHIOPHENE-3-CARBOXAMIDE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 411.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.4±3.0 kJ/mol
    Flash Point: 202.9±28.7 °C
    Index of Refraction: 1.654
    Molar Refractivity: 69.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.24
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 17.21
    ACD/KOC (pH 5.5): 266.77
    ACD/LogD (pH 7.4): 1.93
    ACD/BCF (pH 7.4): 17.21
    ACD/KOC (pH 7.4): 266.77
    Polar Surface Area: 100 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 66.7±3.0 dyne/cm
    Molar Volume: 189.1±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.19E-010  (Modified Grain method)
    Subcooled liquid VP: 7.33E-008 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):  410.1
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1123.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.440E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -9.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1571
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3834  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7575  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2528
   Biowin6 (MITI Non-Linear Model):   0.0801
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0734
 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):  9.77E-006 Pa (7.33E-008 mm Hg)
  Log Koa (Koawin est  ): 12.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.307 
       Octanol/air (Koa) model:  0.246 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.4120 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.715 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  129
      Log Koc:  2.111 

 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 = 0.876 (BCF = 7.52)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.394E+008  hours   (1.414E+007 days)
    Half-Life from Model Lake : 3.703E+009  hours   (1.543E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.000446        1.43         1000       
   Water     22.2            900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  0.0909          8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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