InChI=1/C21H26N4O4S/c1-14-9-7-8-12-25(14)16(26)13-30-18(22-15-10-5-4-6-11-15)17-19(27)23(2)21(29)24(3)20(17)28/h4-6,10-11,14,22H,7-9,12-13H2,1-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	4725355
Empirical Formula:	C₂₁H₂₆N₄O₄S
Molecular Weight:	430.5205
Nominal Mass:	430 Da
Average Mass:	430.5205 Da
Monoisotopic Mass:	430.167475 Da

Systematic Name:

1,3-dimethyl-5-[{[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl}(phenylamino)methylidene]pyrimidine-2,4,6(1H,3H,5H)-trione

SMILES:

O=C(N1C(C)CCCC1)CS/C(=C2/C(=O)N(C(=O)N(C2=O)C)C)Nc3ccccc3 Copy

InChI:

InChI=1/C21H26N4O4S/c1-14-9-7-8-12-25(14)16(26)13-30-18(22-15-10-5-4-6-11-15)17-19(27)23(2)21(29)24(3)20(17)28/h4-6,10-11,14,22H,7-9,12-13H2,1-3H3 Copy

InChIKey:

CLVQFOJXKLPONY-UHFFFAOYAJ

Std. InChI:

InChI=1S/C21H26N4O4S/c1-14-9-7-8-12-25(14)16(26)13-30-18(22-15-10-5-4-6-11-15)17-19(27)23(2)21(29)24(3)20(17)28/h4-6,10-11,14,22H,7-9,12-13H2,1-3H3 Copy

Std. InChIKey:

CLVQFOJXKLPONY-UHFFFAOYSA-N

Patents

Articles

Predicted Properties

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

ACD/LogP:	1.33	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.33	ACD/LogD (pH 7.4):	1.33
ACD/BCF (pH 5.5):	6.06	ACD/BCF (pH 7.4):	6.06
ACD/KOC (pH 5.5):	126.43	ACD/KOC (pH 7.4):	126.43
#H bond acceptors:	8	#H bond donors:	1
#Freely Rotating Bonds:	5	Polar Surface Area:	106.54 Å²
Index of Refraction:	1.627	Molar Refractivity:	115.26 cm³
Molar Volume:	324.9 cm³	Polarizability:	45.69 10^-24cm³
Surface Tension:	59.9 dyne/cm	Density:	1.324 g/cm³
Flash Point:	284.7 °C	Enthalpy of Vaporization:	82.64 kJ/mol
Boiling Point:	547.2 °C at 760 mmHg	Vapour Pressure:	5.02E-12 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-016  (Modified Grain method)
    Subcooled liquid VP: 1.78E-013 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):  38.33
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1453.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.907E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -19.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6471
   Biowin2 (Non-Linear Model)     :   0.3725
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0806  (months      )
   Biowin4 (Primary Survey Model) :   3.3285  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4166
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9219
 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):  2.37E-011 Pa (1.78E-013 mm Hg)
  Log Koa (Koawin est  ): 21.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+005 
       Octanol/air (Koa) model:  1.66E+009 
   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 =  94.9221 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.352 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  1.942E+004
      Log Koc:  4.288 

 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 = 0.844 (BCF = 6.98)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.292E+018  hours   (1.372E+017 days)
    Half-Life from Model Lake : 3.592E+019  hours   (1.496E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       3.1e-008        2.66         1000       
   Water     22.9            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.9e+003 hr

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