ChemSpider 2D Image | acetamide, N-[(Z)-[(4,6-dimethyl-2-pyrimidinyl)imino][(2-propoxyphenyl)amino]methyl]-2-(4-methoxyphenoxy)- | C25H29N5O4

acetamide, N-[(Z)-[(4,6-dimethyl-2-pyrimidinyl)imino][(2-propoxyphenyl)amino]methyl]-2-(4-methoxyphenoxy)-

  • Molecular FormulaC25H29N5O4
  • Average mass463.529 Da
  • Monoisotopic mass463.221954 Da
  • ChemSpider ID1294067

More details:

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

Acetamide, N-[(1E)-[(4,6-dimethyl-2-pyrimidinyl)amino][(2-propoxyphenyl)amino]methylene]-2-(4-methoxyphenoxy)- [ACD/Index Name]
acetamide, N-[(1Z)-[(4,6-dimethyl-2-pyrimidinyl)amino][(2-propoxyphenyl)amino]methylene]-2-(4-methoxyphenoxy)-
acetamide, N-[(Z)-[(4,6-dimethyl-2-pyrimidinyl)imino][(2-propoxyphenyl)amino]methyl]-2-(4-methoxyphenoxy)-
N-{(E)-[(4,6-Dimethyl-2-pyrimidinyl)amino][(2-propoxyphenyl)amino]methylen}-2-(4-methoxyphenoxy)acetamid [German] [ACD/IUPAC Name]
N-{(E)-[(4,6-Dimethyl-2-pyrimidinyl)amino][(2-propoxyphenyl)amino]methylene}-2-(4-methoxyphenoxy)acetamide [ACD/IUPAC Name]
N-{(E)-[(4,6-Diméthyl-2-pyrimidinyl)amino][(2-propoxyphényl)amino]méthylène}-2-(4-méthoxyphénoxy)acétamide [French] [ACD/IUPAC Name]

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

AJ-292/14828107 [DBID]
MLS000533909 [DBID]
SMR000141346 [DBID]
ZINC08432168 [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: 643.8±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: 343.2±34.3 °C
    Index of Refraction: 1.587
    Molar Refractivity: 129.7±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 4.38
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 679.95
    ACD/KOC (pH 5.5): 3707.57
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 679.96
    ACD/KOC (pH 7.4): 3707.59
    Polar Surface Area: 107 Å2
    Polarizability: 51.4±0.5 10-24cm3
    Surface Tension: 42.8±7.0 dyne/cm
    Molar Volume: 385.9±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) =  3.31
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  605.06  (Adapted Stein & Brown method)
        Melting Pt (deg C):  261.67  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.4E-013  (Modified Grain method)
        Subcooled liquid VP: 5.44E-011 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):  1.822
           log Kow used: 3.31 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.1268 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.02E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.687E-014 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.31  (KowWin est)
      Log Kaw used:  -15.380  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.690
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5644
       Biowin2 (Non-Linear Model)     :   0.6252
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.5808  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.0565  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0906
       Biowin6 (MITI Non-Linear Model):   0.0018
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8691
     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):  7.25E-009 Pa (5.44E-011 mm Hg)
      Log Koa (Koawin est  ): 18.690
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  414 
           Octanol/air (Koa) model:  1.2E+006 
       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 = 105.6125 E-12 cm3/molecule-sec
          Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.215 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    :  1.257E+006
          Log Koc:  6.099 
     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 = 1.849 (BCF = 70.61)
           log Kow used: 3.31 (estimated)
     Volatilization from Water:
        Henry LC:  1.02E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.236E+014  hours   (5.149E+012 days)
        Half-Life from Model Lake : 1.348E+015  hours   (5.617E+013 days)
     Removal In Wastewater Treatment:
        Total removal:               9.38  percent
        Total biodegradation:        0.15  percent
        Total sludge adsorption:     9.23  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       5.63e-007       2.43         1000       
       Water     5.35            4.32e+003    1000       
       Soil      94.3            8.64e+003    1000       
       Sediment  0.343           3.89e+004    0          
         Persistence Time: 7.25e+003 hr

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