Found 1449 results

Search term: MF = 'C_{17}H_{15}N_{5}O_{3}S'
ChemSpider 2D Image | 3,6-Diamino-5-cyano-4-(3,4-dimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide | C17H15N5O3S

3,6-Diamino-5-cyano-4-(3,4-dimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide

  • Molecular FormulaC17H15N5O3S
  • Average mass369.398 Da
  • Monoisotopic mass369.089569 Da
  • ChemSpider ID1492513

More details:

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

3,6-Diamino-5-cyan-4-(3,4-dimethoxyphenyl)thieno[2,3-b]pyridin-2-carboxamid [German] [ACD/IUPAC Name]
3,6-Diamino-5-cyano-4-(3,4-dimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide [ACD/IUPAC Name]
3,6-Diamino-5-cyano-4-(3,4-diméthoxyphényl)thiéno[2,3-b]pyridine-2-carboxamide [French] [ACD/IUPAC Name]
Thieno[2,3-b]pyridine-2-carboxamide, 3,6-diamino-5-cyano-4-(3,4-dimethoxyphenyl)- [ACD/Index Name]
361478-09-3 [RN]

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

ChemDiv1_004743 [DBID]
ChemDivAM_000305 [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: 696.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.0±3.0 kJ/mol
    Flash Point: 374.9±31.5 °C
    Index of Refraction: 1.737
    Molar Refractivity: 97.9±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 6
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 2.24
    ACD/LogD (pH 5.5): 1.42
    ACD/BCF (pH 5.5): 6.90
    ACD/KOC (pH 5.5): 135.00
    ACD/LogD (pH 7.4): 1.46
    ACD/BCF (pH 7.4): 7.56
    ACD/KOC (pH 7.4): 148.06
    Polar Surface Area: 179 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 93.5±5.0 dyne/cm
    Molar Volume: 243.3±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-015  (Modified Grain method)
    Subcooled liquid VP: 2.27E-012 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):  343.7
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2592.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.087E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -23.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8852
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8601  (months      )
   Biowin4 (Primary Survey Model) :   3.3925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0880
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3768
 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):  3.03E-010 Pa (2.27E-012 mm Hg)
  Log Koa (Koawin est  ): 24.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E+003 
       Octanol/air (Koa) model:  1.26E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.4681 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.046E+004
      Log Koc:  4.020 

 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 = 0.087 (BCF = 1.222)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.26E+022  hours   (9.415E+020 days)
    Half-Life from Model Lake : 2.465E+023  hours   (1.027E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       4.28e-013       1.13         1000       
   Water     43              1.44e+003    1000       
   Soil      56.9            2.88e+003    1000       
   Sediment  0.0924          1.3e+004     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement