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ChemSpider 2D Image | N-(4-Methoxybenzylidene)aniline | C14H13NO

N-(4-Methoxybenzylidene)aniline

  • Molecular FormulaC14H13NO
  • Average mass211.259 Da
  • Monoisotopic mass211.099716 Da
  • ChemSpider ID89076
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-1-(4-Methoxyphenyl)-N-phenylmethanimin [German] [ACD/IUPAC Name]
(E)-1-(4-Methoxyphenyl)-N-phenylmethanimine [ACD/IUPAC Name]
(E)-1-(4-Méthoxyphényl)-N-phénylméthanimine [French] [ACD/IUPAC Name]
Benzenamine, N-[(1E)-(4-methoxyphenyl)methylene]- [ACD/Index Name]
N-(4-Methoxybenzylidene)aniline
N-[(1E)-(4-methoxyphenyl)methylene]aniline
N-[(E)-(4-Methoxyphenyl)methylene]aniline
(E)-N-(4-Methoxybenzylidene)aniline
(NE)-N-[(4-methoxyphenyl)methylidene]aniline
[836-41-9]
More...

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

EU-0034533 [DBID]
IFLab1_001665 [DBID]
NSC155535 [DBID]
ZINC00244755 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-36/37/38 Alfa Aesar L01951
      26-36/37-60 Alfa Aesar L01951
      H302-H315-H319-H335 Alfa Aesar L01951
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L01951
      Warning Alfa Aesar L01951
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L01951
  • Gas Chromatography
    • Retention Index (Kovats):

      1872 (estimated with error: 89) NIST Spectra mainlib_342656, replib_286737, replib_232787
      2052 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 280 C; CAS no: 836419; 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

Density: 1.0±0.1 g/cm3
Boiling Point: 339.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 129.6±15.7 °C
Index of Refraction: 1.539
Molar Refractivity: 66.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 307.51
ACD/KOC (pH 5.5): 2087.25
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 314.57
ACD/KOC (pH 7.4): 2135.19
Polar Surface Area: 22 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 35.8±7.0 dyne/cm
Molar Volume: 211.3±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000259  (Modified Grain method)
    Subcooled liquid VP: 0.000636 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):  60.22
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.196E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -3.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9070
   Biowin2 (Non-Linear Model)     :   0.9830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6962  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6249  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3435
   Biowin6 (MITI Non-Linear Model):   0.2916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3269
 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):  0.0848 Pa (0.000636 mm Hg)
  Log Koa (Koawin est  ): 6.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54E-005 
       Octanol/air (Koa) model:  1.97E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00128 
       Mackay model           :  0.00282 
       Octanol/air (Koa) model:  0.000157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.7859 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.169 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00205 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.483E+004
      Log Koc:  4.171 

 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 = 1.827 (BCF = 67.2)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      147.7  hours   (6.154 days)
    Half-Life from Model Lake :       1733  hours   (72.22 days)

 Removal In Wastewater Treatment:
    Total removal:               9.20  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.75  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.357           8.34         1000       
   Water     18.3            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.789           8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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