ChemSpider 2D Image | Imino(thieno[2,3-b]pyridin-2-yl)methanaminium | C8H8N3S

Imino(thieno[2,3-b]pyridin-2-yl)methanaminium

  • Molecular FormulaC8H8N3S
  • Average mass178.234 Da
  • Monoisotopic mass178.043350 Da
  • ChemSpider ID5243

  • Charge - Charge

More details:

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

Imino(thieno[2,3-b]pyridin-2-yl)methanaminium [ACD/IUPAC Name]
Imino(thieno[2,3-b]pyridin-2-yl)methanaminium [German] [ACD/IUPAC Name]
Imino(thiéno[2,3-b]pyridin-2-yl)méthanaminium [French] [ACD/IUPAC Name]
Thieno[2,3-b]pyridine-2-carboximidamide, conjugate monoacid [ACD/Index Name]
[amino(thieno[2,3-b]pyridin-2-yl)methylidene]azanium
1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDROXYPENTYL)-8,9-DIHYDROXY-7-(SEC-BUTYL)-ANTHRACENE
APC-7538
thieno[2,3-b]pyridine-2-carboxamidine

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

DXA [DBID]

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

Density:
Boiling Point: 347.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 163.9±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): -0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.42
ACD/LogD (pH 7.4): -0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.85
Polar Surface Area: 93 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-009  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  1e+006
       log Kow used: -2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.265e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.74E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.245E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.98  (KowWin est)
  Log Kaw used:  -17.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6627
   Biowin2 (Non-Linear Model)     :   0.6172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8053  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2055
   Biowin6 (MITI Non-Linear Model):   0.1319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0167
 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):  1.69E-005 Pa (1.27E-007 mm Hg)
  Log Koa (Koawin est  ): 14.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.177 
       Octanol/air (Koa) model:  64.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.865 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.0939 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.474 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3696
      Log Koc:  3.568 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -2.98 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.025E+015  hours   (3.344E+014 days)
    Half-Life from Model Lake : 8.755E+016  hours   (3.648E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.34e-011       2.95         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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