ChemSpider 2D Image | 2-AMINO-3-CYANO-4-METHYL-5-CARBMETHOXY THIOPHENE | C8H8N2O2S

2-AMINO-3-CYANO-4-METHYL-5-CARBMETHOXY THIOPHENE

  • Molecular FormulaC8H8N2O2S
  • Average mass196.226 Da
  • Monoisotopic mass196.030655 Da
  • ChemSpider ID518878

More details:

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

2-AMINO-3-CYANO-4-METHYL-5-CARBMETHOXY THIOPHENE
2-Thiophenecarboxylic acid, 5-amino-4-cyano-3-methyl-, methyl ester [ACD/Index Name]
5-Amino-4-cyano-3-méthyl-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
5-Amino-4-cyano-3-methylthiophene-2-carboxylic acid methyl ester
61320-65-8 [RN]
Methyl 5-amino-4-cyano-3-methyl-2-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-5-amino-4-cyan-3-methyl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
T5SJ BZ CCN D1 EVO1 [WLN]
[61320-65-8] [RN]
2-Amino-3-cyano-4-methyl-5-carbmethoxythiophene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00648570 [DBID]
MFCD00126940 [DBID]
ZINC00256501 [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: 378.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 182.9±27.9 °C
Index of Refraction: 1.585
Molar Refractivity: 48.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.28
ACD/KOC (pH 5.5): 158.06
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.28
ACD/KOC (pH 7.4): 158.06
Polar Surface Area: 104 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 61.7±5.0 dyne/cm
Molar Volume: 145.6±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000199 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):  1660
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13041 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 :   7.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.111E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -8.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9562
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6136  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5515  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4279
   Biowin6 (MITI Non-Linear Model):   0.2044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2788
 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):  0.0265 Pa (0.000199 mm Hg)
  Log Koa (Koawin est  ): 9.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000113 
       Octanol/air (Koa) model:  0.00203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00407 
       Mackay model           :  0.00896 
       Octanol/air (Koa) model:  0.14 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.5416 E-12 cm3/molecule-sec
      Half-Life =     0.419 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.025 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00652 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.63
      Log Koc:  1.065 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.360 (BCF = 2.289)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  7.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.153E+007  hours   (4.806E+005 days)
    Half-Life from Model Lake : 1.258E+008  hours   (5.243E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.000848        10.1         1000       
   Water     35.1            900          1000       
   Soil      64.8            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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