ChemSpider 2D Image | MFCD00424465 | C16H14N2OS

MFCD00424465

  • Molecular FormulaC16H14N2OS
  • Average mass282.360 Da
  • Monoisotopic mass282.082672 Da
  • ChemSpider ID594990

More details:

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

(3-AMINO-4,6-DIMETHYL-THIENO(2,3-B)PYRIDIN-2-YL)-PHENYL-METHANONE
(3-Amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)(phenyl)methanon [German] [ACD/IUPAC Name]
(3-Amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)(phenyl)methanone [ACD/IUPAC Name]
(3-Amino-4,6-diméthylthiéno[2,3-b]pyridin-2-yl)(phényl)méthanone [French] [ACD/IUPAC Name]
(3-Amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)phenylmethanone
52505-58-5 [RN]
Methanone, (3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)phenyl- [ACD/Index Name]
MFCD00424465
(3-amino-4,3-b]pyridin-2-yl)(phenyl)methanone
(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-phenylmethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0856/0040116 [DBID]
Maybridge3_003007 [DBID]
ZINC00048932 [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: 506.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 259.8±30.1 °C
    Index of Refraction: 1.695
    Molar Refractivity: 84.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 7.76
    ACD/KOC (pH 5.5): 55.31
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 180.71
    ACD/KOC (pH 7.4): 1288.19
    Polar Surface Area: 84 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 219.2±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.73E-009  (Modified Grain method)
    Subcooled liquid VP: 4.2E-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):  23.86
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1795.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.204E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -11.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6236
   Biowin2 (Non-Linear Model)     :   0.3995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2901  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1776  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0356
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9316
 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):  5.6E-005 Pa (4.2E-007 mm Hg)
  Log Koa (Koawin est  ): 14.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0536 
       Octanol/air (Koa) model:  202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.659 
       Mackay model           :  0.811 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.0495 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.735 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.932E+004
      Log Koc:  4.467 

 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 = 0.997 (BCF = 9.926)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.696E+010  hours   (7.068E+008 days)
    Half-Life from Model Lake :  1.85E+011  hours   (7.71E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       1.6e-006        1.27         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.53            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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