ChemSpider 2D Image | 5'-Amino-2,3'-bithiophene-4'-carboxamide | C9H8N2OS2

5'-Amino-2,3'-bithiophene-4'-carboxamide

  • Molecular FormulaC9H8N2OS2
  • Average mass224.303 Da
  • Monoisotopic mass224.007797 Da
  • ChemSpider ID786182

More details:

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

[2,3'-Bithiophene]-4'-carboxamide, 5'-amino- [ACD/Index Name]
353772-94-8 [RN]
5'-Amino-[2,3'-bithiophene]-4'-carboxamide
5'-Amino-2,3'-bithiophen-4'-carboxamid [German] [ACD/IUPAC Name]
5'-Amino-2,3'-bithiophene-4'-carboxamide [ACD/IUPAC Name]
5'-Amino-2,3'-bithiophène-4'-carboxamide [French] [ACD/IUPAC Name]
MFCD02176898 [MDL number]
2-amino-4-(2-thienyl)thiophene-3-carboxamide
2-amino-4-(thiophen-2-yl)thiophene-3-carboxamide
2-amino-4-thiophen-2-ylthiophene-3-carboxamide
More...

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

MLS000089075 [DBID]
SMR000072039 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 369.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.6±3.0 kJ/mol
    Flash Point: 177.2±27.9 °C
    Index of Refraction: 1.715
    Molar Refractivity: 60.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.87
    ACD/LogD (pH 5.5): 1.77
    ACD/BCF (pH 5.5): 13.04
    ACD/KOC (pH 5.5): 218.74
    ACD/LogD (pH 7.4): 1.77
    ACD/BCF (pH 7.4): 13.04
    ACD/KOC (pH 7.4): 218.74
    Polar Surface Area: 126 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 69.9±3.0 dyne/cm
    Molar Volume: 154.7±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.24E-009  (Modified Grain method)
    Subcooled liquid VP: 4.86E-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):  2933
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9864 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.298E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -12.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6172
   Biowin2 (Non-Linear Model)     :   0.6475
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5143  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0467
   Biowin6 (MITI Non-Linear Model):   0.0217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3913
 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):  6.48E-005 Pa (4.86E-007 mm Hg)
  Log Koa (Koawin est  ): 13.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0463 
       Octanol/air (Koa) model:  5.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.626 
       Mackay model           :  0.787 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.2819 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.707 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.5
      Log Koc:  2.208 

 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 = 0.244 (BCF = 1.752)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.954E+010  hours   (2.064E+009 days)
    Half-Life from Model Lake : 5.404E+011  hours   (2.252E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       7.23e-007       5.93         1000       
   Water     37.6            900          1000       
   Soil      62.3            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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