InChI=1/C18H14FN3OS/c1-22-17(23)16-15(12-7-3-5-9-14(12)20-16)21-18(22)24-10-11-6-2-4-8-13(11)19/h2-9,20H,10H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	661981
Empirical Formula:	C₁₈H₁₄FN₃OS
Molecular Weight:	339.3867
Nominal Mass:	339 Da
Average Mass:	339.3867 Da
Monoisotopic Mass:	339.08416 Da

Systematic Name:

2-[(2-fluorobenzyl)sulfanyl]-3-methyl-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one

SMILES:

Fc1ccccc1CS\C3=N\c2c4c(nc2C(=O)N3C)cccc4 Copy

InChI:

InChI=1/C18H14FN3OS/c1-22-17(23)16-15(12-7-3-5-9-14(12)20-16)21-18(22)24-10-11-6-2-4-8-13(11)19/h2-9,20H,10H2,1H3 Copy

InChIKey:

BLSKIMQVRISECF-UHFFFAOYAE

Std. InChI:

InChI=1S/C18H14FN3OS/c1-22-17(23)16-15(12-7-3-5-9-14(12)20-16)21-18(22)24-10-11-6-2-4-8-13(11)19/h2-9,20H,10H2,1H3 Copy

Std. InChIKey:

BLSKIMQVRISECF-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	3.26	# of Rule of 5 Violations:	0
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:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	62.9 Å²
Index of Refraction:	1.7	Molar Refractivity:	93.71 cm³
Molar Volume:	242.3 cm³	Polarizability:	37.15 10^-24cm³
Surface Tension:	52.2 dyne/cm	Density:	1.4 g/cm³
Flash Point:	292.5 °C	Enthalpy of Vaporization:	84.26 kJ/mol
Boiling Point:	560.1 °C at 760 mmHg	Vapour Pressure:	1.42E-12 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-011  (Modified Grain method)
    Subcooled liquid VP: 5.35E-009 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):  10.99
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.962 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.536E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -14.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0139
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9880  (months      )
   Biowin4 (Primary Survey Model) :   3.5770  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1431
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5821
 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):  7.13E-007 Pa (5.35E-009 mm Hg)
  Log Koa (Koawin est  ): 17.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21 
       Octanol/air (Koa) model:  9.02E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.8454 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.201 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.335E+005
      Log Koc:  5.368 

 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 = 1.838 (BCF = 68.9)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.11E+012  hours   (3.379E+011 days)
    Half-Life from Model Lake : 8.847E+013  hours   (3.686E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       1.62e-007       2.4          1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.502           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

SimBioSys LASSO