InChI=1/C27H20N2O2S/c1-31-20-14-8-13-19(15-20)25(30)26-24(28)23-21(17-9-4-2-5-10-17)16-22(29-27(23)32-26)18-11-6-3-7-12-18/h2-16H,28H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3682920
Empirical Formula:	C₂₇H₂₀N₂O₂S
Molecular Weight:	436.5249
Nominal Mass:	436 Da
Average Mass:	436.5249 Da
Monoisotopic Mass:	436.124548 Da

Systematic Name:

(3-amino-4,6-diphenylthieno[2,3-b]pyridin-2-yl)(3-methoxyphenyl)methanone

SMILES:

O=C(c1cccc(OC)c1)c3sc2nc(cc(c2c3N)c4ccccc4)c5ccccc5 Copy

InChI:

InChI=1/C27H20N2O2S/c1-31-20-14-8-13-19(15-20)25(30)26-24(28)23-21(17-9-4-2-5-10-17)16-22(29-27(23)32-26)18-11-6-3-7-12-18/h2-16H,28H2,1H3 Copy

InChIKey:

RQVLCECQJUDHJH-UHFFFAOYAJ

Std. InChI:

InChI=1S/C27H20N2O2S/c1-31-20-14-8-13-19(15-20)25(30)26-24(28)23-21(17-9-4-2-5-10-17)16-22(29-27(23)32-26)18-11-6-3-7-12-18/h2-16H,28H2,1H3 Copy

Std. InChIKey:

RQVLCECQJUDHJH-UHFFFAOYSA-N

Patents

Articles

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	7.44	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	7.43	ACD/LogD (pH 7.4):	7.44
ACD/BCF (pH 5.5):	261478.02	ACD/BCF (pH 7.4):	263755.03
ACD/KOC (pH 5.5):	261993.56	ACD/KOC (pH 7.4):	264275.06
#H bond acceptors:	4	#H bond donors:	2
#Freely Rotating Bonds:	6	Polar Surface Area:	70.67 Å²
Index of Refraction:	1.69	Molar Refractivity:	130.46 cm³
Molar Volume:	341.2 cm³	Polarizability:	51.71 10^-24cm³
Surface Tension:	56.9 dyne/cm	Density:	1.279 g/cm³
Flash Point:	384.5 °C	Enthalpy of Vaporization:	104.12 kJ/mol
Boiling Point:	712.2 °C at 760 mmHg	Vapour Pressure:	3.95E-20 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-015  (Modified Grain method)
    Subcooled liquid VP: 3.65E-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):  0.01983
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20894 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.498E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -15.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7009
   Biowin2 (Non-Linear Model)     :   0.5736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0630  (months      )
   Biowin4 (Primary Survey Model) :   3.1742  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3076
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7303
 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):  4.87E-010 Pa (3.65E-012 mm Hg)
  Log Koa (Koawin est  ): 20.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16E+003 
       Octanol/air (Koa) model:  2.33E+008 
   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 = 216.6683 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.592 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    :  1.135E+007
      Log Koc:  7.055 

 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 = 2.933 (BCF = 856.6)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.369E+013  hours   (3.07E+012 days)
    Half-Life from Model Lake : 8.039E+014  hours   (3.35E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       2.29e-005       1.18         1000       
   Water     2.92            1.44e+003    1000       
   Soil      53.8            2.88e+003    1000       
   Sediment  43.3            1.3e+004     0          
     Persistence Time: 4.89e+003 hr

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