ChemSpider 2D Image | MFCD04040063 | C21H22Cl3N3O

MFCD04040063

  • Molecular FormulaC21H22Cl3N3O
  • Average mass438.778 Da
  • Monoisotopic mass437.082855 Da
  • ChemSpider ID5036094

More details:

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

193979-75-8 [RN]
2-[6,8-Dichlor-2-(4-chlorphenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamid [German] [ACD/IUPAC Name]
2-[6,8-Dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacetamide [ACD/IUPAC Name]
2-[6,8-Dichloro-2-(4-chlorophényl)imidazo[1,2-a]pyridin-3-yl]-N,N-dipropylacétamide [French] [ACD/IUPAC Name]
Imidazo[1,2-a]pyridine-3-acetamide, 6,8-dichloro-2-(4-chlorophenyl)-N,N-dipropyl- [ACD/Index Name]
MFCD04040063
N,N-Dipropyl-2-(4-chlorophenyl)-6,8-dichloro-imidazo[1,2-a]pyridine-3-acetamide
2-[6,8-Dichloro-2-(4-chloro-phenyl)-imidazo[1,2-a]pyridin-3-yl]-N,N-dipropyl-acetamide
CB34

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

CB 34 [DBID]
C6862_SIGMA [DBID]
EU-0100247 [DBID]
Lopac-C-6862 [DBID]
NCGC00015259-01 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.616
Molar Refractivity: 116.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.75
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 5792.39
ACD/KOC (pH 5.5): 17180.11
ACD/LogD (pH 7.4): 5.25
ACD/BCF (pH 7.4): 5793.29
ACD/KOC (pH 7.4): 17182.79
Polar Surface Area: 38 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 44.8±7.0 dyne/cm
Molar Volume: 334.7±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) =  6.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-013  (Modified Grain method)
    Subcooled liquid VP: 1.34E-010 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):  0.003654
       log Kow used: 6.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.003579 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.620E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.65  (KowWin est)
  Log Kaw used:  -13.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2562
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4806  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8556  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2560
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6882
 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):  1.79E-008 Pa (1.34E-010 mm Hg)
  Log Koa (Koawin est  ): 19.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  168 
       Octanol/air (Koa) model:  1.51E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2902 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.553E+005
      Log Koc:  5.745 

 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 = 4.422 (BCF = 2.645e+004)
       log Kow used: 6.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.929E+011  hours   (2.887E+010 days)
    Half-Life from Model Lake : 7.559E+012  hours   (3.15E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.61  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.83  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       1.92e-005       6.37         1000       
   Water     0.745           4.32e+003    1000       
   Soil      54.7            8.64e+003    1000       
   Sediment  44.6            3.89e+004    0          
     Persistence Time: 1.44e+004 hr

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