ChemSpider 2D Image | 5-{1-[(1-Cyclohexyl-1H-pyrazol-5-yl)amino]propylidene}-1,3-diethyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione | C20H29N5O2S

5-{1-[(1-Cyclohexyl-1H-pyrazol-5-yl)amino]propylidene}-1,3-diethyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione

  • Molecular FormulaC20H29N5O2S
  • Average mass403.542 Da
  • Monoisotopic mass403.204193 Da
  • ChemSpider ID6311628

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4,6(1H,5H)-Pyrimidinedione, 5-[1-[(1-cyclohexyl-1H-pyrazol-5-yl)amino]propylidene]-1,3-diethyldihydro-2-thioxo- [ACD/Index Name]
5-{1-[(1-Cyclohexyl-1H-pyrazol-5-yl)amino]propyliden}-1,3-diethyl-2-thioxodihydro-4,6(1H,5H)-pyrimidindion [German] [ACD/IUPAC Name]
5-{1-[(1-Cyclohexyl-1H-pyrazol-5-yl)amino]propylidene}-1,3-diethyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [ACD/IUPAC Name]
5-{1-[(1-Cyclohexyl-1H-pyrazol-5-yl)amino]propylidène}-1,3-diéthyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [French] [ACD/IUPAC Name]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06590082 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 521.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 269.0±32.9 °C
Index of Refraction: 1.650
Molar Refractivity: 113.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.41
ACD/KOC (pH 5.5): 268.96
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.43
ACD/KOC (pH 7.4): 269.25
Polar Surface Area: 103 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 311.3±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-014  (Modified Grain method)
    Subcooled liquid VP: 1.21E-011 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):  0.9732
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8923 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.217E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -12.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7420
   Biowin2 (Non-Linear Model)     :   0.6800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0640  (months      )
   Biowin4 (Primary Survey Model) :   3.5680  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1158
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4897
 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):  1.61E-009 Pa (1.21E-011 mm Hg)
  Log Koa (Koawin est  ): 16.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E+003 
       Octanol/air (Koa) model:  4.36E+003 
   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 = 257.1799 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.944 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  952.9
      Log Koc:  2.979 

 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 = 2.434 (BCF = 271.6)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.26E+010  hours   (3.025E+009 days)
    Half-Life from Model Lake :  7.92E+011  hours   (3.3E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.00748         0.959        1000       
   Water     9.76            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  3.47            1.3e+004     0          
     Persistence Time: 2.44e+003 hr

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