ChemSpider 2D Image | 2-(Benzylsulfanyl)-4-(3-methoxy-4-propoxyphenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile | C22H21N3O3S

2-(Benzylsulfanyl)-4-(3-methoxy-4-propoxyphenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile

  • Molecular FormulaC22H21N3O3S
  • Average mass407.485 Da
  • Monoisotopic mass407.130371 Da
  • ChemSpider ID7412713

More details:

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

2-(Benzylsulfanyl)-4-(3-methoxy-4-propoxyphenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
2-(Benzylsulfanyl)-6-(3-methoxy-4-propoxyphenyl)-4-oxo-1,4-dihydro-5-pyrimidincarbonitril [German] [ACD/IUPAC Name]
2-(Benzylsulfanyl)-6-(3-methoxy-4-propoxyphenyl)-4-oxo-1,4-dihydro-5-pyrimidinecarbonitrile [ACD/IUPAC Name]
2-(Benzylsulfanyl)-6-(3-méthoxy-4-propoxyphényl)-4-oxo-1,4-dihydro-5-pyrimidinecarbonitrile [French] [ACD/IUPAC Name]
5-Pyrimidinecarbonitrile, 1,4-dihydro-6-(3-methoxy-4-propoxyphenyl)-4-oxo-2-[(phenylmethyl)thio]- [ACD/Index Name]
5-pyrimidinecarbonitrile, 1,6-dihydro-4-(3-methoxy-4-propoxyphenyl)-6-oxo-2-[(phenylmethyl)thio]-
2-(benzylsulfanyl)-4-(3-methoxy-4-propoxyphenyl)-6-oxo-1,6-dihydro-5-pyrimidinecarbonitrile
2-(benzylthio)-4-keto-6-(3-methoxy-4-propoxy-phenyl)-1H-pyrimidine-5-carbonitrile
2-benzylsulfanyl-6-(3-methoxy-4-propoxyphenyl)-4-oxo-1H-pyrimidine-5-carbonitrile
6-(3-methoxy-4-propoxyphenyl)-4-oxo-2-(phenylmethylthio)-3-hydropyrimidine-5-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC07995218 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 559.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 292.2±32.9 °C
    Index of Refraction: 1.616
    Molar Refractivity: 115.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 3.04
    ACD/BCF (pH 5.5): 76.12
    ACD/KOC (pH 5.5): 450.42
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 6.14
    ACD/KOC (pH 7.4): 36.32
    Polar Surface Area: 109 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 330.3±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-015  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  0.5145
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.799 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.240E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -16.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2525
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1221  (months      )
   Biowin4 (Primary Survey Model) :   3.3538  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0717
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5324
 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):  1.47E-010 Pa (1.1E-012 mm Hg)
  Log Koa (Koawin est  ): 20.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+004 
       Octanol/air (Koa) model:  2.2E+008 
   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 = 109.2879 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.174 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 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    :  7.822E+005
      Log Koc:  5.893 

 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 = 2.423 (BCF = 264.6)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.764E+015  hours   (1.568E+014 days)
    Half-Life from Model Lake : 4.106E+016  hours   (1.711E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       2.54e-006       2.33         1000       
   Water     8.41            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.92            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


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