InChI=1/C14H14N2OS2/c1-9-12(10(2)17)13(19-3)15-14(18)16(9)11-7-5-4-6-8-11/h4-8H,1-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	651434
Empirical Formula:	C₁₄H₁₄N₂OS₂
Molecular Weight:	290.4038
Nominal Mass:	290 Da
Average Mass:	290.4038 Da
Monoisotopic Mass:	290.054753 Da

Systematic Name:

1-(6-methyl-4-methylsulfanyl-1-phenyl-2-thioxo-pyrimidin-5-yl)ethanone

SMILES:

S=C2/N=C(/SC)\C(=C(/N2c1ccccc1)C)C(=O)C Copy

InChI:

InChI=1/C14H14N2OS2/c1-9-12(10(2)17)13(19-3)15-14(18)16(9)11-7-5-4-6-8-11/h4-8H,1-3H3 Copy

InChIKey:

CNFPVUWCMYNBEJ-UHFFFAOYAS

Std. InChI:

InChI=1S/C14H14N2OS2/c1-9-12(10(2)17)13(19-3)15-14(18)16(9)11-7-5-4-6-8-11/h4-8H,1-3H3 Copy

Std. InChIKey:

CNFPVUWCMYNBEJ-UHFFFAOYSA-N

Patents

Articles

Names and Synonyms

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	2.51	# 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:	3	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	90.06 Å²
Index of Refraction:	1.639	Molar Refractivity:	84.41 cm³
Molar Volume:	234.3 cm³	Polarizability:	33.46 10^-24cm³
Surface Tension:	43.1 dyne/cm	Density:	1.23 g/cm³
Flash Point:	217.1 °C	Enthalpy of Vaporization:	69.17 kJ/mol
Boiling Point:	435.4 °C at 760 mmHg	Vapour Pressure:	8.76E-08 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.59E-009  (Modified Grain method)
    Subcooled liquid VP: 5.01E-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):  2.553
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0082337 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.435E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -6.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9544
   Biowin2 (Non-Linear Model)     :   0.9489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5027  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6169  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1349
   Biowin6 (MITI Non-Linear Model):   0.0299
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6214
 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):  6.68E-005 Pa (5.01E-007 mm Hg)
  Log Koa (Koawin est  ): 10.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0449 
       Octanol/air (Koa) model:  0.0195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.619 
       Mackay model           :  0.782 
       Octanol/air (Koa) model:  0.609 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.8153 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.716 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.071250 E-17 cm3/molecule-sec
      Half-Life =     0.373 Days (at 7E11 mol/cm3)
      Half-Life =      8.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.7 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  155.1
      Log Koc:  2.191 

 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 = 2.670 (BCF = 468)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  7.38E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.352E+005  hours   (5633 days)
    Half-Life from Model Lake : 1.475E+006  hours   (6.146E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.0578          2.48         1000       
   Water     13.5            900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  7.7             8.1e+003     0          
     Persistence Time: 1.39e+003 hr

SimBioSys LASSO