ChemSpider 2D Image | 3-Amino-6,7-dihydro-5H-cyclopenta[b]thieno[3,2-e]pyridine-2-carboxamide | C11H11N3OS

3-Amino-6,7-dihydro-5H-cyclopenta[b]thieno[3,2-e]pyridine-2-carboxamide

  • Molecular FormulaC11H11N3OS
  • Average mass233.290 Da
  • Monoisotopic mass233.062286 Da
  • ChemSpider ID2116353

More details:






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

3-Amino-6,7-dihydro-5H-cyclopenta[b]thieno[3,2-e]pyridin-2-carboxamid [German] [ACD/IUPAC Name]
3-Amino-6,7-dihydro-5H-cyclopenta[b]thieno[3,2-e]pyridine-2-carboxamide [ACD/IUPAC Name]
3-Amino-6,7-dihydro-5H-cyclopenta[b]thiéno[3,2-e]pyridine-2-carboxamide [French] [ACD/IUPAC Name]
5H-Cyclopenta[b]thieno[3,2-e]pyridine-2-carboxamide, 3-amino-6,7-dihydro- [ACD/Index Name]
165066-44-4 [RN]
3-amino-5,6,7-trihydrocyclopenta[1,2-e]thiopheno[2,3-b]pyridine-2-carboxamide
3-Amino-6,7-dihydro-5H-1-thia-8-aza-s-indacene-2-carboxylic acid amide
AC1MDMGL
AGN-PC-0KLYAA
ARONIS021122
More...

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

AG-690/34037018 [DBID]
BAS 03320658 [DBID]
ZERO/008071 [DBID]
ZINC03880241 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 490.9±40.0 °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: 250.7±27.3 °C
Index of Refraction: 1.785
Molar Refractivity: 65.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 1.74
ACD/KOC (pH 5.5): 33.37
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.78
ACD/KOC (pH 7.4): 149.18
Polar Surface Area: 110 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 85.2±3.0 dyne/cm
Molar Volume: 156.3±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-009  (Modified Grain method)
    Subcooled liquid VP: 2.37E-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):  2432
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.859E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -14.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7222
   Biowin2 (Non-Linear Model)     :   0.8368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3448  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4711  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0964
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4686
 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):  3.16E-005 Pa (2.37E-007 mm Hg)
  Log Koa (Koawin est  ): 16.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0949 
       Octanol/air (Koa) model:  2.82E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.774 
       Mackay model           :  0.884 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.3748 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.829 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3154
      Log Koc:  3.499 

 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 = 0.273 (BCF = 1.877)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.311E+013  hours   (9.628E+011 days)
    Half-Life from Model Lake : 2.521E+014  hours   (1.05E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       2.78e-009       1.26         1000       
   Water     37.1            900          1000       
   Soil      62.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

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