ChemSpider 2D Image | ethyl 2-(2-cyanoacetamido)-5-isopropylthiophene-3-carboxylate | C13H16N2O3S

ethyl 2-(2-cyanoacetamido)-5-isopropylthiophene-3-carboxylate

  • Molecular FormulaC13H16N2O3S
  • Average mass280.343 Da
  • Monoisotopic mass280.088165 Da
  • ChemSpider ID2752132

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

2-[(2-Cyanoacétyl)amino]-5-isopropyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[(2-cyanoacetyl)amino]-5-(1-methylethyl)-, ethyl ester [ACD/Index Name]
515861-07-1 [RN]
ETHYL 2-(2-CYANOACETAMIDO)-5-(PROPAN-2-YL)THIOPHENE-3-CARBOXYLATE
ethyl 2-(2-cyanoacetamido)-5-isopropylthiophene-3-carboxylate
ethyl 2-[(cyanoacetyl)amino]-5-(propan-2-yl)thiophene-3-carboxylate
Ethyl 2-[(cyanoacetyl)amino]-5-isopropyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl-2-[(cyanacetyl)amino]-5-isopropyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-(2-Cyano-acetylamino)-5-isopropyl-thiophene-3-carboxylic acid ethyl ester
ethyl 2-(2-cyanoacetylamino)-5-(methylethyl)thiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03759391 [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: 490.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±3.0 kJ/mol
    Flash Point: 250.2±28.7 °C
    Index of Refraction: 1.568
    Molar Refractivity: 74.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 6.79
    ACD/KOC (pH 5.5): 74.31
    ACD/LogD (pH 7.4): 0.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.06
    Polar Surface Area: 107 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 226.4±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-009  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  26.02
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2752.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.272E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -12.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.975
      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)    :   0.5187
   Biowin6 (MITI Non-Linear Model):   0.3314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0765
 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):  4E-005 Pa (3E-007 mm Hg)
  Log Koa (Koawin est  ): 14.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.075 
       Octanol/air (Koa) model:  232 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.73 
       Mackay model           :  0.857 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7424 E-12 cm3/molecule-sec
      Half-Life =     1.586 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.036 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.794 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.81
      Log Koc:  1.784 

 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 = 1.574 (BCF = 37.53)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.244E+010  hours   (1.768E+009 days)
    Half-Life from Model Lake : 4.629E+011  hours   (1.929E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       8.55e-007       38.1         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.266           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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