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Search term: MF = 'C_{21}H_{18}BrN_{3}O_{2}'
ChemSpider 2D Image | N-[(E)-(5-Bromo-2-isopropoxyphenyl)methylene]-2-(2-furyl)imidazo[1,2-a]pyridin-3-amine | C21H18BrN3O2

N-[(E)-(5-Bromo-2-isopropoxyphenyl)methylene]-2-(2-furyl)imidazo[1,2-a]pyridin-3-amine

  • Molecular FormulaC21H18BrN3O2
  • Average mass424.290 Da
  • Monoisotopic mass423.058228 Da
  • ChemSpider ID7874417

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(5-Brom-2-isopropoxyphenyl)-N-[2-(2-furyl)imidazo[1,2-a]pyridin-3-yl]methanimin [German] [ACD/IUPAC Name]
(E)-1-(5-Bromo-2-isopropoxyphenyl)-N-[2-(2-furyl)imidazo[1,2-a]pyridin-3-yl]methanimine [ACD/IUPAC Name]
(E)-1-(5-Bromo-2-isopropoxyphényl)-N-[2-(2-furyl)imidazo[1,2-a]pyridin-3-yl]méthanimine [French] [ACD/IUPAC Name]
Imidazo[1,2-a]pyridin-3-amine, N-[(1E)-[5-bromo-2-(1-methylethoxy)phenyl]methylene]-2-(2-furanyl)- [ACD/Index Name]
N-[(E)-(5-Bromo-2-isopropoxyphenyl)methylene]-2-(2-furyl)imidazo[1,2-a]pyridin-3-amine
(5-Bromo-2-isopropoxy-benzylidene)-(2-furan-2-yl-imidazo[1,2-a]pyridin-3-yl)-amine
2-[(1E)-2-(2-(2-furyl)(4-hydroimidazo[1,2-a]pyridin-3-yl))-2-azavinyl]-4-bromo-1-(methylethoxy)benzene
N-{(E)-[5-bromo-2-(propan-2-yloxy)phenyl]methylidene}-2-(furan-2-yl)imidazo[1,2-a]pyridin-3-amine

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

A1706/0072664 [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: 1.647
Molar Refractivity: 109.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.31
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 490.55
ACD/KOC (pH 5.5): 1220.53
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 8386.80
ACD/KOC (pH 7.4): 20867.11
Polar Surface Area: 52 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 46.9±7.0 dyne/cm
Molar Volume: 300.5±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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.66E-012  (Modified Grain method)
    Subcooled liquid VP: 1.6E-009 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):  0.01682
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.06902 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 :   1.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.874E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -10.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5671
   Biowin2 (Non-Linear Model)     :   0.0797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0674  (months      )
   Biowin4 (Primary Survey Model) :   3.1592  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1656
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2321
 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):  2.13E-007 Pa (1.6E-009 mm Hg)
  Log Koa (Koawin est  ): 16.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.1 
       Octanol/air (Koa) model:  4.38E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.2111 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.025 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.735E+005
      Log Koc:  5.988 

 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 = 3.906 (BCF = 8062)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.206E+008  hours   (3.836E+007 days)
    Half-Life from Model Lake : 1.004E+010  hours   (4.185E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       0.00264         2.05         1000       
   Water     2.51            1.44e+003    1000       
   Soil      49.3            2.88e+003    1000       
   Sediment  48.2            1.3e+004     0          
     Persistence Time: 4.99e+003 hr

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