ChemSpider 2D Image | 8-BENZYLOXY-2-CHLOROMETHYL-IMIDAZO[1,2-A]PYRIDINE | C15H13ClN2O

8-BENZYLOXY-2-CHLOROMETHYL-IMIDAZO[1,2-A]PYRIDINE

  • Molecular FormulaC15H13ClN2O
  • Average mass272.729 Da
  • Monoisotopic mass272.071655 Da
  • ChemSpider ID15045086

More details:

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

79707-23-6 [RN]
8-(Benzyloxy)-2-(chlormethyl)imidazo[1,2-a]pyridin [German] [ACD/IUPAC Name]
8-(Benzyloxy)-2-(chloromethyl)imidazo[1,2-a]pyridine [ACD/IUPAC Name]
8-(Benzyloxy)-2-(chlorométhyl)imidazo[1,2-a]pyridine [French] [ACD/IUPAC Name]
8-BENZYLOXY-2-CHLOROMETHYL-IMIDAZO[1,2-A]PYRIDINE
Imidazo[1,2-a]pyridine, 2-(chloromethyl)-8-(phenylmethoxy)- [ACD/Index Name]
[79707-23-6] [RN]
2-(chloromethyl)-8-phenylmethoxyimidazo[1,2-a]pyridine
imidazo[1,2-a]pyridine,2-(chloromethyl)-8-(phenylmethoxy)-
MFCD06739205

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.618
    Molar Refractivity: 77.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 51.53
    ACD/KOC (pH 5.5): 378.75
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 227.38
    ACD/KOC (pH 7.4): 1671.17
    Polar Surface Area: 27 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 45.5±7.0 dyne/cm
    Molar Volume: 219.9±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-008  (Modified Grain method)
    Subcooled liquid VP: 9.91E-007 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):  3.394
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73384 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.627E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -8.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7663
   Biowin2 (Non-Linear Model)     :   0.7909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3872  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4356  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0596
   Biowin6 (MITI Non-Linear Model):   0.0212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3441
 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):  0.000132 Pa (9.91E-007 mm Hg)
  Log Koa (Koawin est  ): 13.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0227 
       Octanol/air (Koa) model:  3.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.451 
       Mackay model           :  0.645 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.8830 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.260 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.548 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9877
      Log Koc:  3.995 

 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 = 2.650 (BCF = 446.7)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.302E+007  hours   (9.592E+005 days)
    Half-Life from Model Lake : 2.511E+008  hours   (1.046E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.000596        2.52         1000       
   Water     10.4            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  5.53            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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