ChemSpider 2D Image | Ethyl 5-(butyrylamino)-4-cyano-3-methyl-2-thiophenecarboxylate | C13H16N2O3S

Ethyl 5-(butyrylamino)-4-cyano-3-methyl-2-thiophenecarboxylate

  • Molecular FormulaC13H16N2O3S
  • Average mass280.343 Da
  • Monoisotopic mass280.088165 Da
  • ChemSpider ID1341217

More details:

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

2-Thiophenecarboxylic acid, 4-cyano-3-methyl-5-[(1-oxobutyl)amino]-, ethyl ester [ACD/Index Name]
5-(Butyrylamino)-4-cyano-3-méthyl-2-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-(butyrylamino)-4-cyano-3-methyl-2-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl 5-(butyrylamino)-4-cyano-3-methylthiophene-2-carboxylate
Ethyl-5-(butyrylamino)-4-cyan-3-methyl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
443122-28-9 [RN]
5-Butyrylamino-4-cyano-3-methyl-thiophene-2-carboxylic acid ethyl ester
AC1LVIEC
AGN-PC-0K82VD
ethyl 5-(butanoylamino)-4-cyano-3-methylthiophene-2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04435330 [DBID]
ZINC01964985 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 474.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±3.0 kJ/mol
    Flash Point: 240.9±28.7 °C
    Index of Refraction: 1.544
    Molar Refractivity: 72.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 59.43
    ACD/KOC (pH 5.5): 647.78
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 59.43
    ACD/KOC (pH 7.4): 647.78
    Polar Surface Area: 107 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 51.7±5.0 dyne/cm
    Molar Volume: 228.3±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-009  (Modified Grain method)
    Subcooled liquid VP: 3.86E-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):  30.49
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  124.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.432E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -10.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3601
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5084  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7439  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6107
   Biowin6 (MITI Non-Linear Model):   0.4093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0129
 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):  5.15E-005 Pa (3.86E-007 mm Hg)
  Log Koa (Koawin est  ): 13.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0583 
       Octanol/air (Koa) model:  8.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.678 
       Mackay model           :  0.823 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4379 E-12 cm3/molecule-sec
      Half-Life =     1.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.751 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.03
      Log Koc:  1.813 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.512 (BCF = 32.53)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.819E+009  hours   (7.578E+007 days)
    Half-Life from Model Lake : 1.984E+010  hours   (8.267E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       27.2         1000       
   Water     13.4            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.23            8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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