ChemSpider 2D Image | Ethyl 5-amino-4-cyano-3-methyl-2-thiophenecarboxylate | C9H10N2O2S

Ethyl 5-amino-4-cyano-3-methyl-2-thiophenecarboxylate

  • Molecular FormulaC9H10N2O2S
  • Average mass210.253 Da
  • Monoisotopic mass210.046295 Da
  • ChemSpider ID531022

More details:

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

23903-46-0 [RN]
2-Thiophenecarboxylic acid, 5-amino-4-cyano-3-methyl-, ethyl ester [ACD/Index Name]
5-Amino-4-cyano-3-méthyl-2-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Amino-4-cyano-3-methyl-thiophene-2-carboxylic acid ethyl ester
Ethyl 5-amino-4-cyano-3-methyl-2-thiophenecarboxylate [ACD/IUPAC Name]
ethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate
Ethyl-5-amino-4-cyan-3-methyl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
Thiophene-2-carboxylic acid, 5-amino-4-cyano-3-methyl-, ethyl ester
[23903-46-0] [RN]
175277-23-3 [RN]
More...

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

AA-516/30012033 [DBID]
BAS 00883067 [DBID]
EU-0000521 [DBID]
MFCD00463473 [DBID]
ZINC00075910 [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: 386.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 187.6±27.9 °C
Index of Refraction: 1.574
Molar Refractivity: 53.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 17.08
ACD/KOC (pH 5.5): 265.41
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 17.08
ACD/KOC (pH 7.4): 265.41
Polar Surface Area: 104 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 58.6±5.0 dyne/cm
Molar Volume: 162.0±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000105 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):  535.2
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4057.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.479E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -8.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9496
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5826  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5312  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4356
   Biowin6 (MITI Non-Linear Model):   0.2085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3048
 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):  0.014 Pa (0.000105 mm Hg)
  Log Koa (Koawin est  ): 10.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000214 
       Octanol/air (Koa) model:  0.00472 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00768 
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  0.274 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.5356 E-12 cm3/molecule-sec
      Half-Life =     0.388 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.661 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.44
      Log Koc:  1.331 

 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 = 0.738 (BCF = 5.467)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  9.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.003E+006  hours   (3.751E+005 days)
    Half-Life from Model Lake : 9.821E+007  hours   (4.092E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.000956        9.32         1000       
   Water     25.5            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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