ChemSpider 2D Image | MFCD00136262 | C15H15NO

MFCD00136262

  • Molecular FormulaC15H15NO
  • Average mass225.286 Da
  • Monoisotopic mass225.115356 Da
  • ChemSpider ID253996
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-1-(4-Methoxyphenyl)-N-(4-methylphenyl)methanimin [German] [ACD/IUPAC Name]
(E)-1-(4-Methoxyphenyl)-N-(4-methylphenyl)methanimine [ACD/IUPAC Name]
(E)-1-(4-Méthoxyphényl)-N-(4-méthylphényl)méthanimine [French] [ACD/IUPAC Name]
3246-78-4 [RN]
Benzenamine, N-[(1E)-(4-methoxyphenyl)methylene]-4-methyl- [ACD/Index Name]
MFCD00136262
N-(4-METHOXYBENZYLIDENE)-P-TOLUIDINE
N-[(E)-(4-Methoxyphenyl)methylene]-4-methylaniline
p-methoxybenzylidene-(4-methylphenyl)-amine
(4-methoxybenzylidene)(4-methylphenyl)amine
More...

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

ChemDiv3_000031 [DBID]
EU-0000342 [DBID]
NSC148306 [DBID]
ZINC00112432 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 365.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.8±3.0 kJ/mol
    Flash Point: 142.1±18.5 °C
    Index of Refraction: 1.536
    Molar Refractivity: 70.6±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 300.96
    ACD/KOC (pH 5.5): 2036.45
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 317.88
    ACD/KOC (pH 7.4): 2150.99
    Polar Surface Area: 22 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 34.2±7.0 dyne/cm
    Molar Volume: 226.5±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) =  3.83
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  333.86  (Adapted Stein & Brown method)
        Melting Pt (deg C):  82.25  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.01E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000318 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):  17.3
           log Kow used: 3.83 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  11.403 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Schiff Bases
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.42E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.544E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.83  (KowWin est)
      Log Kaw used:  -3.581  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.411
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8269
       Biowin2 (Non-Linear Model)     :   0.9331
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5683  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5313  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3350
       Biowin6 (MITI Non-Linear Model):   0.2487
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1676
     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):  0.0424 Pa (0.000318 mm Hg)
      Log Koa (Koawin est  ): 7.411
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.08E-005 
           Octanol/air (Koa) model:  6.32E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00255 
           Mackay model           :  0.00563 
           Octanol/air (Koa) model:  0.000506 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  34.3669 E-12 cm3/molecule-sec
          Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.735 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00409 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.401E+004
          Log Koc:  4.380 
    
     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 = 2.249 (BCF = 177.3)
           log Kow used: 3.83 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.42E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      138.4  hours   (5.767 days)
        Half-Life from Model Lake :       1636  hours   (68.16 days)
    
     Removal In Wastewater Treatment:
        Total removal:              23.19  percent
        Total biodegradation:        0.26  percent
        Total sludge adsorption:    22.65  percent
        Total to Air:                0.28  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.31            7.47         1000       
       Water     17              900          1000       
       Soil      80              1.8e+003     1000       
       Sediment  2.69            8.1e+003     0          
         Persistence Time: 1.07e+003 hr
    
    
    
    
                        

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