ChemSpider 2D Image | (E)-1-(2-Chloro-1-naphthyl)-N-(2,6-dimethyl-3-pyridinyl)methanimine | C18H15ClN2

(E)-1-(2-Chloro-1-naphthyl)-N-(2,6-dimethyl-3-pyridinyl)methanimine

  • Molecular FormulaC18H15ClN2
  • Average mass294.778 Da
  • Monoisotopic mass294.092377 Da
  • ChemSpider ID2300507

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(2-Chlor-1-naphthyl)-N-(2,6-dimethyl-3-pyridinyl)methanimin [German] [ACD/IUPAC Name]
(E)-1-(2-Chloro-1-naphthyl)-N-(2,6-dimethyl-3-pyridinyl)methanimine [ACD/IUPAC Name]
(E)-1-(2-Chloro-1-naphtyl)-N-(2,6-diméthyl-3-pyridinyl)méthanimine [French] [ACD/IUPAC Name]
3-Pyridinamine, N-[(1E)-(2-chloro-1-naphthalenyl)methylene]-2,6-dimethyl- [ACD/Index Name]
38641-70-2 [RN]
3-Pyridinamine, N-((2-chloro-1-naphthalenyl)methylene)-2,6-dimethyl-
N-((2-Chloro-1-naphthalenyl)methylene)-2,6-dimethyl-3-pyridinamine
N-(2-Chloro-1-naphthylidene)-3-amino-2,6-lutidene
N-[(2-CHLORO-1-NAPHTHALENYL)METHYLENE]-2,6-DIMETHYL-3-PYRIDINAMINE

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

BRN 0413243 [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: 464.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 234.5±28.7 °C
Index of Refraction: 1.612
Molar Refractivity: 88.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 514.57
ACD/KOC (pH 5.5): 1912.81
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2488.02
ACD/KOC (pH 7.4): 9248.61
Polar Surface Area: 25 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 40.0±7.0 dyne/cm
Molar Volume: 253.8±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-007  (Modified Grain method)
    Subcooled liquid VP: 3.15E-006 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):  0.8146
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2186 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.095E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -6.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3796
   Biowin2 (Non-Linear Model)     :   0.0247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9773  (months      )
   Biowin4 (Primary Survey Model) :   3.1013  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0533
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3990
 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):  0.00042 Pa (3.15E-006 mm Hg)
  Log Koa (Koawin est  ): 11.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00714 
       Octanol/air (Koa) model:  0.0452 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.205 
       Mackay model           :  0.364 
       Octanol/air (Koa) model:  0.783 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5185 E-12 cm3/molecule-sec
      Half-Life =     0.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.284 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.085E+005
      Log Koc:  5.319 

 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 = 3.095 (BCF = 1243)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.896E+004  hours   (3707 days)
    Half-Life from Model Lake : 9.706E+005  hours   (4.044E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.0449          11.9         1000       
   Water     7.01            1.44e+003    1000       
   Soil      74.6            2.88e+003    1000       
   Sediment  18.3            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

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