ChemSpider 2D Image | 6-Oxo-4-phenyl-2-sulfanyl-1,6-dihydropyrimidine-5-carbonitrile | C11H7N3OS

6-Oxo-4-phenyl-2-sulfanyl-1,6-dihydropyrimidine-5-carbonitrile

  • Molecular FormulaC11H7N3OS
  • Average mass229.258 Da
  • Monoisotopic mass229.030975 Da
  • ChemSpider ID597706

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

2-Mercapto-6-oxo-4-phenyl-1,6-dihydro-pyrimidine-5-carbonitrile
4-Oxo-6-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidincarbonitril [German] [ACD/IUPAC Name]
4-Oxo-6-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile [ACD/IUPAC Name]
4-Oxo-6-phényl-2-thioxo-1,2,3,4-tétrahydro-5-pyrimidinecarbonitrile [French] [ACD/IUPAC Name]
4-oxo-6-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
5-Pyrimidinecarbonitrile, 1,2,3,4-tetrahydro-4-oxo-6-phenyl-2-thioxo- [ACD/Index Name]
5-pyrimidinecarbonitrile, 1,6-dihydro-2-mercapto-6-oxo-4-phenyl-
6-Oxo-4-phenyl-2-sulfanyl-1,6-dihydropyrimidine-5-carbonitrile
70638-52-7 [RN]
2-Mercapto-5,7-dimethyl-pyrido[2,3-d]pyrimidin-4-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00232732 [DBID]
MLS000523354 [DBID]
SMR000123332 [DBID]
ZINC00053131 [DBID]
ZINC02555819 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.710
    Molar Refractivity: 61.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.86
    ACD/LogD (pH 5.5): 0.72
    ACD/BCF (pH 5.5): 1.89
    ACD/KOC (pH 5.5): 49.06
    ACD/LogD (pH 7.4): -0.57
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.47
    Polar Surface Area: 97 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 79.6±5.0 dyne/cm
    Molar Volume: 158.1±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-010  (Modified Grain method)
    Subcooled liquid VP: 1.84E-008 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):  844.2
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1810.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.110E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -11.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4938
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5238  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8675  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3961
   Biowin6 (MITI Non-Linear Model):   0.1845
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5586
 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):  2.45E-006 Pa (1.84E-008 mm Hg)
  Log Koa (Koawin est  ): 13.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22 
       Octanol/air (Koa) model:  4.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.0292 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.734 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): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.36
      Log Koc:  1.970 

 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 = 0.468 (BCF = 2.94)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.157E+010  hours   (8.987E+008 days)
    Half-Life from Model Lake : 2.353E+011  hours   (9.804E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       3.24e-005       3.42         1000       
   Water     32.5            900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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