ChemSpider 2D Image | N-[(E)-(2,3-Dichlorophenyl)methylene]-2-(2-furyl)imidazo[1,2-a]pyridin-3-amine | C18H11Cl2N3O

N-[(E)-(2,3-Dichlorophenyl)methylene]-2-(2-furyl)imidazo[1,2-a]pyridin-3-amine

  • Molecular FormulaC18H11Cl2N3O
  • Average mass356.205 Da
  • Monoisotopic mass355.027924 Da
  • ChemSpider ID7874412

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(2,3-Dichlorophenyl)-N-[2-(2-furyl)imidazo[1,2-a]pyridin-3-yl]methanimine [ACD/IUPAC Name]
(E)-1-(2,3-Dichlorophényl)-N-[2-(2-furyl)imidazo[1,2-a]pyridin-3-yl]méthanimine [French] [ACD/IUPAC Name]
(E)-1-(2,3-Dichlorphenyl)-N-[2-(2-furyl)imidazo[1,2-a]pyridin-3-yl]methanimin [German] [ACD/IUPAC Name]
Imidazo[1,2-a]pyridin-3-amine, N-[(1E)-(2,3-dichlorophenyl)methylene]-2-(2-furanyl)- [ACD/Index Name]
N-[(E)-(2,3-Dichlorophenyl)methylene]-2-(2-furyl)imidazo[1,2-a]pyridin-3-amine
(2,3-Dichloro-benzylidene)-(2-furan-2-yl-imidazo[1,2-a]pyridin-3-yl)-amine
2-{3-[(1E)-2-(2,3-dichlorophenyl)-1-azavinyl]-4-hydroimidazo[1,2-a]pyridin-2-yl}furan
N-[(E)-(2,3-dichlorophenyl)methylidene]-2-(furan-2-yl)imidazo[1,2-a]pyridin-3-amine

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

A1705/0072640 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.681
Molar Refractivity: 96.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 690.60
ACD/KOC (pH 5.5): 1667.56
ACD/LogD (pH 7.4): 5.58
ACD/BCF (pH 7.4): 9821.26
ACD/KOC (pH 7.4): 23715.09
Polar Surface Area: 43 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 51.9±7.0 dyne/cm
Molar Volume: 253.6±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-011  (Modified Grain method)
    Subcooled liquid VP: 1.13E-008 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):  0.1412
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.114E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -9.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2131
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9988  (months      )
   Biowin4 (Primary Survey Model) :   3.0031  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2628
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8897
 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):  1.51E-006 Pa (1.13E-008 mm Hg)
  Log Koa (Koawin est  ): 14.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99 
       Octanol/air (Koa) model:  84.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.5759 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.204 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.93E+005
      Log Koc:  5.899 

 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 = 3.452 (BCF = 2829)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.351E+007  hours   (2.646E+006 days)
    Half-Life from Model Lake : 6.928E+008  hours   (2.887E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       0.00562         2.41         1000       
   Water     4.74            1.44e+003    1000       
   Soil      62.5            2.88e+003    1000       
   Sediment  32.8            1.3e+004     0          
     Persistence Time: 3.83e+003 hr

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