ChemSpider 2D Image | (E)-N-(2-Phenylethoxy)-1-(4-pyridinyl)methanimine | C14H14N2O

(E)-N-(2-Phenylethoxy)-1-(4-pyridinyl)methanimine

  • Molecular FormulaC14H14N2O
  • Average mass226.274 Da
  • Monoisotopic mass226.110611 Da
  • ChemSpider ID7837467

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-(2-Phenylethoxy)-1-(4-pyridinyl)methanimin [German] [ACD/IUPAC Name]
(E)-N-(2-Phenylethoxy)-1-(4-pyridinyl)methanimine [ACD/IUPAC Name]
(E)-N-(2-Phényléthoxy)-1-(4-pyridinyl)méthanimine [French] [ACD/IUPAC Name]
4-Pyridinecarboxaldehyde, O-(2-phenylethyl)oxime [ACD/Index Name]
205923-56-4 [RN]
4-Pyridinealdoxime O-Phenethyl Ether
6267-22-7 [RN]
Cetuximab
n-(2-phenylethoxy)-1-(pyridin-4-yl)methanimine
N-(2-phenylethoxy)-1-pyridin-4-ylmethanimine

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

NSC37941 [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: 371.9±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 178.7±28.4 °C
Index of Refraction: 1.554
Molar Refractivity: 69.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 103.01
ACD/KOC (pH 5.5): 905.34
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.41
ACD/KOC (pH 7.4): 1110.98
Polar Surface Area: 34 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 39.6±7.0 dyne/cm
Molar Volume: 216.9±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000233 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):  973.4
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.215 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.279E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -6.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6680
   Biowin2 (Non-Linear Model)     :   0.6303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4321  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4389  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0634
   Biowin6 (MITI Non-Linear Model):   0.0564
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7738
 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):  0.0311 Pa (0.000233 mm Hg)
  Log Koa (Koawin est  ): 9.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E-005 
       Octanol/air (Koa) model:  0.000748 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00348 
       Mackay model           :  0.00767 
       Octanol/air (Koa) model:  0.0565 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0185 E-12 cm3/molecule-sec
      Half-Life =     1.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.232 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00557 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.607E+004
      Log Koc:  4.416 

 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 = 1.838 (BCF = 68.89)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.505E+004  hours   (2294 days)
    Half-Life from Model Lake : 6.006E+005  hours   (2.503E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.104           28.5         1000       
   Water     12.7            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.575           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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