InChI=1/C21H13N3OS/c1-2-7-17-14(5-1)6-3-8-18(17)21-24-23-20(25-21)16-11-15(12-22-13-16)19-9-4-10-26-19/h1-13H

Inherent Properties, Identifiers and References

ChemSpider ID:	2092818
Empirical Formula:	C₂₁H₁₃N₃OS
Molecular Weight:	355.4124
Nominal Mass:	355 Da
Average Mass:	355.4124 Da
Monoisotopic Mass:	355.077932 Da

Systematic Name:

3-(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)-5-thiophen-2-ylpyridine

SMILES:

n4cc(c1nnc(o1)c3c2ccccc2ccc3)cc(c4)c5sccc5 Copy

InChI:

InChI=1/C21H13N3OS/c1-2-7-17-14(5-1)6-3-8-18(17)21-24-23-20(25-21)16-11-15(12-22-13-16)19-9-4-10-26-19/h1-13H Copy

InChIKey:

YAEXDACPYFYYQG-UHFFFAOYAR

Std. InChI:

InChI=1S/C21H13N3OS/c1-2-7-17-14(5-1)6-3-8-18(17)21-24-23-20(25-21)16-11-15(12-22-13-16)19-9-4-10-26-19/h1-13H Copy

Std. InChIKey:

YAEXDACPYFYYQG-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	5.90	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	80.05 Å²
Index of Refraction:	1.682	Molar Refractivity:	102.82 cm³
Molar Volume:	271.3 cm³	Polarizability:	40.76 10^-24cm³
Surface Tension:	58.5 dyne/cm	Density:	1.309 g/cm³
Flash Point:	318.6 °C	Enthalpy of Vaporization:	86.42 kJ/mol
Boiling Point:	603.2 °C at 760 mmHg	Vapour Pressure:	7.33E-14 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.54E-013  (Modified Grain method)
    Subcooled liquid VP: 2.4E-010 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):  2.067
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5314 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.932E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -11.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4238
   Biowin2 (Non-Linear Model)     :   0.0247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1996  (months      )
   Biowin4 (Primary Survey Model) :   3.3162  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2719
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2366
 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):  3.2E-008 Pa (2.4E-010 mm Hg)
  Log Koa (Koawin est  ): 15.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  93.8 
       Octanol/air (Koa) model:  714 
   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 =  59.1970 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.168 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    :  3.221E+006
      Log Koc:  6.508 

 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 = 2.405 (BCF = 254.2)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  9E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.226E+010  hours   (5.11E+008 days)
    Half-Life from Model Lake : 1.338E+011  hours   (5.575E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.00255         4.34         1000       
   Water     8.56            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.76            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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