ChemSpider 2D Image | {2-[(4,6-Dimethoxy-2-pyrimidinyl)oxy]phenyl}{[(diphenylmethylene)amino]oxy}methanone | C26H21N3O5

{2-[(4,6-Dimethoxy-2-pyrimidinyl)oxy]phenyl}{[(diphenylmethylene)amino]oxy}methanone

  • Molecular FormulaC26H21N3O5
  • Average mass455.462 Da
  • Monoisotopic mass455.148132 Da
  • ChemSpider ID1398661

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

{2-[(4,6-Dimethoxy-2-pyrimidinyl)oxy]phenyl}{[(diphenylmethylen)amino]oxy}methanon [German] [ACD/IUPAC Name]
{2-[(4,6-Dimethoxy-2-pyrimidinyl)oxy]phenyl}{[(diphenylmethylene)amino]oxy}methanone [ACD/IUPAC Name]
{2-[(4,6-Diméthoxy-2-pyrimidinyl)oxy]phényl}{[(diphénylméthylène)amino]oxy}méthanone [French] [ACD/IUPAC Name]
Methanone, [2-[(4,6-dimethoxy-2-pyrimidinyl)oxy]phenyl][[(diphenylmethylene)amino]oxy]- [ACD/Index Name]
(benzhydrylideneamino) 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoate
354781-51-4 [RN]
AC1LWJMW
AGN-PC-0K92PZ
benzophenone O-(2-((4,6-dimethoxypyrimidin-2-yl)oxy)benzoyl) oxime
diphenylmethanone O-{2-[(4,6-dimethoxy-2-pyrimidinyl)oxy]benzoyl}oxime
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-668/13938002 [DBID]
ZINC02122553 [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: 644.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.0±3.0 kJ/mol
    Flash Point: 343.3±34.3 °C
    Index of Refraction: 1.600
    Molar Refractivity: 127.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.60
    ACD/LogD (pH 5.5): 4.93
    ACD/BCF (pH 5.5): 3315.30
    ACD/KOC (pH 5.5): 11523.49
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3315.31
    ACD/KOC (pH 7.4): 11523.54
    Polar Surface Area: 92 Å2
    Polarizability: 50.5±0.5 10-24cm3
    Surface Tension: 45.3±7.0 dyne/cm
    Molar Volume: 372.3±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) =  5.25
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  572.20  (Adapted Stein & Brown method)
        Melting Pt (deg C):  246.32  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.55E-012  (Modified Grain method)
        Subcooled liquid VP: 3.9E-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):  0.04512
           log Kow used: 5.25 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.040989 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.17E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.059E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.25  (KowWin est)
      Log Kaw used:  -9.320  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.570
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1826
       Biowin2 (Non-Linear Model)     :   0.9990
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0623  (months      )
       Biowin4 (Primary Survey Model) :   3.4317  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0669
       Biowin6 (MITI Non-Linear Model):   0.0080
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2159
     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):  5.2E-008 Pa (3.9E-010 mm Hg)
      Log Koa (Koawin est  ): 14.570
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  57.7 
           Octanol/air (Koa) model:  91.2 
       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 =  85.3302 E-12 cm3/molecule-sec
          Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.504 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       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    :  1.091E+006
          Log Koc:  6.038 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.056E-001  L/mol-sec
      Kb Half-Life at pH 8:      39.020  days   
      Kb Half-Life at pH 7:       1.068  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.343 (BCF = 2204)
           log Kow used: 5.25 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.068E+008  hours   (4.45E+006 days)
        Half-Life from Model Lake : 1.165E+009  hours   (4.854E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              84.19  percent
        Total biodegradation:        0.72  percent
        Total sludge adsorption:    83.47  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       0.0359          3.01         1000       
       Water     6.45            1.44e+003    1000       
       Soil      60              2.88e+003    1000       
       Sediment  33.5            1.3e+004     0          
         Persistence Time: 2.85e+003 hr
    
    
    
    
                        

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