ChemSpider 2D Image | 4-Hydroxy-6-(3-methoxyphenyl)-2-phenyl-5-pyrimidinecarbonitrile | C18H13N3O2

4-Hydroxy-6-(3-methoxyphenyl)-2-phenyl-5-pyrimidinecarbonitrile

  • Molecular FormulaC18H13N3O2
  • Average mass303.315 Da
  • Monoisotopic mass303.100769 Da
  • ChemSpider ID2047724

More details:

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

4-Hydroxy-6-(3-methoxyphenyl)-2-phenyl-5-pyrimidinecarbonitrile [ACD/IUPAC Name]
4-hydroxy-6-(3-methoxyphenyl)-2-phenylpyrimidine-5-carbonitrile
5-Pyrimidinecarbonitrile, 1,4-dihydro-6-(3-methoxyphenyl)-4-oxo-2-phenyl- [ACD/Index Name]
5-Pyrimidinecarbonitrile, 4-hydroxy-6-(3-methoxyphenyl)-2-phenyl- [ACD/Index Name]
6-(3-Methoxyphenyl)-4-oxo-2-phenyl-1,4-dihydro-5-pyrimidincarbonitril [German] [ACD/IUPAC Name]
6-(3-Methoxyphenyl)-4-oxo-2-phenyl-1,4-dihydro-5-pyrimidinecarbonitrile [ACD/IUPAC Name]
6-(3-Méthoxyphényl)-4-oxo-2-phényl-1,4-dihydro-5-pyrimidinecarbonitrile [French] [ACD/IUPAC Name]
T6N CNJ BR& DQ ECN FR CO1 [WLN]
338982-08-4 [RN]
4-(3-methoxyphenyl)-6-oxo-2-phenyl-1,6-dihydropyrimidine-5-carbonitrile
More...

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

MLS000328024 [DBID]
SMR000168602 [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: 476.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±3.0 kJ/mol
    Flash Point: 242.1±31.5 °C
    Index of Refraction: 1.634
    Molar Refractivity: 87.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 24.52
    ACD/KOC (pH 5.5): 288.47
    ACD/LogD (pH 7.4): 0.87
    ACD/BCF (pH 7.4): 1.10
    ACD/KOC (pH 7.4): 12.90
    Polar Surface Area: 74 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 48.5±7.0 dyne/cm
    Molar Volume: 245.9±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-012  (Modified Grain method)
    Subcooled liquid VP: 2.81E-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):  13.87
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  172.48 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 :   2.82E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.993E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -13.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1701
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4104  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4269  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1510
   Biowin6 (MITI Non-Linear Model):   0.0273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2938
 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):  3.75E-008 Pa (2.81E-010 mm Hg)
  Log Koa (Koawin est  ): 17.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  80.1 
       Octanol/air (Koa) model:  2.81E+004 
   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 =  92.0385 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.395 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    :  5.761E+004
      Log Koc:  4.760 

 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 = 1.701 (BCF = 50.21)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.616E+012  hours   (1.507E+011 days)
    Half-Life from Model Lake : 3.945E+013  hours   (1.644E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       1.13e-005       2.76         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.371           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement