ChemSpider 2D Image | 2-(3,4-Dimethoxyphenyl)-4-oxo-1-phenyl-6-sulfanyl-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile | C19H17N3O3S

2-(3,4-Dimethoxyphenyl)-4-oxo-1-phenyl-6-sulfanyl-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile

  • Molecular FormulaC19H17N3O3S
  • Average mass367.422 Da
  • Monoisotopic mass367.099060 Da
  • ChemSpider ID2409002

More details:

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

2-(3,4-Dimethoxyphenyl)-4-oxo-1-phenyl-6-sulfanyl-1,2,3,4-tetrahydro-5-pyrimidincarbonitril [German] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-4-oxo-1-phenyl-6-sulfanyl-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-4-oxo-1-phényl-6-sulfanyl-1,2,3,4-tétrahydro-5-pyrimidinecarbonitrile [French] [ACD/IUPAC Name]
5-Pyrimidinecarbonitrile, 2-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydro-6-mercapto-4-oxo-1-phenyl- [ACD/Index Name]
2-(3,4-dimethoxyphenyl)-4-oxo-1-phenyl-6-sulfanyl-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
2-(3,4-dimethoxyphenyl)-6-mercapto-4-oxo-1-phenyl-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
2-(3,4-Dimethoxy-phenyl)-6-mercapto-4-oxo-1-phenyl-1,2,3,4-tetrahydro-pyrimidine-5-carbonitrile
2-(3,4-dimethoxyphenyl)-6-oxo-3-phenyl-4-sulfanyl-1,2,3-trihydropyrimidine-5-carbonitrile
2-(3,4-dimethoxyphenyl)-6-oxo-3-phenyl-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
499208-90-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3199/0135608 [DBID]
BAS 07778059 [DBID]
TimTec1_006281 [DBID]
ZINC00810615 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 539.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±3.0 kJ/mol
    Flash Point: 280.3±30.1 °C
    Index of Refraction: 1.665
    Molar Refractivity: 100.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 0.92
    ACD/BCF (pH 5.5): 1.52
    ACD/KOC (pH 5.5): 21.53
    ACD/LogD (pH 7.4): -0.82
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 113 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 64.9±5.0 dyne/cm
    Molar Volume: 269.8±5.0 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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.99E-013  (Modified Grain method)
    Subcooled liquid VP: 1.79E-010 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):  23.47
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1123.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.234E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -11.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2764
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9016  (months      )
   Biowin4 (Primary Survey Model) :   3.3290  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1798
   Biowin6 (MITI Non-Linear Model):   0.0200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1219
 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):  2.39E-008 Pa (1.79E-010 mm Hg)
  Log Koa (Koawin est  ): 13.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  126 
       Octanol/air (Koa) model:  13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.8745 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.738 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec
      Half-Life =   130.971 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    :  1370
      Log Koc:  3.137 

 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 = 1.149 (BCF = 14.1)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.675E+009  hours   (4.031E+008 days)
    Half-Life from Model Lake : 1.055E+011  hours   (4.398E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.00524         1.48         1000       
   Water     16.6            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  0.118           1.3e+004     0          
     Persistence Time: 2.12e+003 hr

    Click to predict properties on the Chemicalize site


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