ChemSpider 2D Image | MFCD00025800 | C15H15NO2

MFCD00025800

  • Molecular FormulaC15H15NO2
  • Average mass241.285 Da
  • Monoisotopic mass241.110275 Da
  • ChemSpider ID230204

  • Double-bond stereo - Double-bond stereo

More details:

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

(4-Methoxy-benzylidene)-(4-methoxy-phenyl)-amine
(E)-N,1-Bis(4-methoxyphenyl)methanimin [German] [ACD/IUPAC Name]
(E)-N,1-Bis(4-methoxyphenyl)methanimine [ACD/IUPAC Name]
(E)-N,1-Bis(4-méthoxyphényl)méthanimine [French] [ACD/IUPAC Name]
1749-08-2 [RN]
4-methoxy-N-(4-methoxybenzylidene)aniline
4-Methoxy-N-[(E)-(4-methoxyphenyl)methylene]aniline
Benzenamine, 4-methoxy-N-[(1E)-(4-methoxyphenyl)methylene]- [ACD/Index Name]
MFCD00025800
N-(4-Methoxybenzylidene)-4-anisidine
More...

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

645826_ALDRICH [DBID]
BAS 00014580 [DBID]
Maybridge1_007604 [DBID]
NCIOpen2_006022 [DBID]
NSC95585 [DBID]
ZINC00028245 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      2061 (estimated with error: 89) NIST Spectra mainlib_243914, replib_221922
      2315 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 280 C; CAS no: 1749082; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb A AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Ciszkowski, K.; Krawczyk, W.; Ostrowski, M., Retention Indices of Dimethylbenzamidines and Benzylideneamines on a Non-Polar Column, J. Chromatogr., 330, 1985, 79-85.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 389.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.4±3.0 kJ/mol
Flash Point: 153.2±16.2 °C
Index of Refraction: 1.530
Molar Refractivity: 72.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 155.41
ACD/KOC (pH 5.5): 1254.05
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 171.01
ACD/KOC (pH 7.4): 1379.90
Polar Surface Area: 31 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 35.0±7.0 dyne/cm
Molar Volume: 233.0±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000161 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):  35.46
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.266 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.883E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -4.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8965
   Biowin2 (Non-Linear Model)     :   0.9834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5497  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6539  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4416
   Biowin6 (MITI Non-Linear Model):   0.3700
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3026
 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):  0.0215 Pa (0.000161 mm Hg)
  Log Koa (Koawin est  ): 8.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00014 
       Octanol/air (Koa) model:  4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00502 
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  0.00319 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.0661 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.419 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00804 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.055E+004
      Log Koc:  4.023 

 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 = 1.890 (BCF = 77.56)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2645  hours   (110.2 days)
    Half-Life from Model Lake : 2.899E+004  hours   (1208 days)

 Removal In Wastewater Treatment:
    Total removal:              10.24  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.192           4.84         1000       
   Water     18              900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.936           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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