InChI=1/C24H19N3O3S2/c1-29-21-11-5-3-9-19(21)22-25-16(14-31-22)15-32-24-26-20-10-4-2-8-18(20)23(28)27(24)13-17-7-6-12-30-17/h2-12,14H,13,15H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3989868
Empirical Formula:	C₂₄H₁₉N₃O₃S₂
Molecular Weight:	461.556
Nominal Mass:	461 Da
Average Mass:	461.556 Da
Monoisotopic Mass:	461.086781 Da

Systematic Name:

3-(2-furylmethyl)-2-[[2-(2-methoxyphenyl)thiazol-4-yl]methylsulfanyl]quinazolin-4-one

SMILES:

O=C1N(C(=N\c2ccccc12)/SCc3nc(sc3)c4c(OC)cccc4)Cc5occc5 Copy

InChI:

InChI=1/C24H19N3O3S2/c1-29-21-11-5-3-9-19(21)22-25-16(14-31-22)15-32-24-26-20-10-4-2-8-18(20)23(28)27(24)13-17-7-6-12-30-17/h2-12,14H,13,15H2,1H3 Copy

InChIKey:

YMOQQSHFRRECEP-UHFFFAOYAW

Std. InChI:

InChI=1S/C24H19N3O3S2/c1-29-21-11-5-3-9-19(21)22-25-16(14-31-22)15-32-24-26-20-10-4-2-8-18(20)23(28)27(24)13-17-7-6-12-30-17/h2-12,14H,13,15H2,1H3 Copy

Std. InChIKey:

YMOQQSHFRRECEP-UHFFFAOYSA-N

Patents

Articles

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	4.97	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.97	ACD/LogD (pH 7.4):	4.97
ACD/BCF (pH 5.5):	3545.27	ACD/BCF (pH 7.4):	3546.22
ACD/KOC (pH 5.5):	12089.25	ACD/KOC (pH 7.4):	12092.5
#H bond acceptors:	6	#H bond donors:	0
#Freely Rotating Bonds:	7	Polar Surface Area:	121.47 Å²
Index of Refraction:	1.701	Molar Refractivity:	129.54 cm³
Molar Volume:	334.6 cm³	Polarizability:	51.35 10^-24cm³
Surface Tension:	56.1 dyne/cm	Density:	1.37 g/cm³
Flash Point:	361.5 °C	Enthalpy of Vaporization:	99 kJ/mol
Boiling Point:	674.1 °C at 760 mmHg	Vapour Pressure:	4.94E-18 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.38E-015  (Modified Grain method)
    Subcooled liquid VP: 4.89E-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):  0.02462
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.086792 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.820E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -17.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8699
   Biowin2 (Non-Linear Model)     :   0.8013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0669  (months      )
   Biowin4 (Primary Survey Model) :   3.4644  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3515
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7932
 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):  6.52E-010 Pa (4.89E-012 mm Hg)
  Log Koa (Koawin est  ): 22.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.6E+003 
       Octanol/air (Koa) model:  1.08E+010 
   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 = 148.2472 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.866 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  7.815E+006
      Log Koc:  6.893 

 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 = 3.546 (BCF = 3513)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.988E+015  hours   (2.912E+014 days)
    Half-Life from Model Lake : 7.623E+016  hours   (3.176E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       2.07e-007       1.73         1000       
   Water     4.01            1.44e+003    1000       
   Soil      61              2.88e+003    1000       
   Sediment  35              1.3e+004     0          
     Persistence Time: 4.31e+003 hr

SimBioSys LASSO