ChemSpider 2D Image | Saripidem | C19H20ClN3O

Saripidem

  • Molecular FormulaC19H20ClN3O
  • Average mass341.835 Da
  • Monoisotopic mass341.129486 Da
  • ChemSpider ID2319846

More details:






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

103844-86-6 [RN]
Butanamide, N-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-N-methyl- [ACD/Index Name]
N-((2-(p-Chlorophenyl)-imidazo(1,2-a)pyridin-3-yl)methyl)-N-methylbutyramide.
N-((2-(p-Chlorophenyl)-imidazo[1,2-a]pyridin-3-yl)methyl)-N-methylbutyramide
N-{[2-(4-Chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-N-methylbutanamide [ACD/IUPAC Name]
N-{[2-(4-Chlorophényl)imidazo[1,2-a]pyridin-3-yl]méthyl}-N-méthylbutanamide [French] [ACD/IUPAC Name]
N-{[2-(4-Chlorphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-N-methylbutanamid [German] [ACD/IUPAC Name]
N-[2-(4-Chloro-phenyl)-imidazo[1,2-a]pyridin-3-ylmethyl]-N-methyl-butyramide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.610
Molar Refractivity: 98.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 331.44
ACD/KOC (pH 5.5): 1528.34
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1185.68
ACD/KOC (pH 7.4): 5467.44
Polar Surface Area: 38 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 43.9±7.0 dyne/cm
Molar Volume: 284.0±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-011  (Modified Grain method)
    Subcooled liquid VP: 4.89E-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):  1.258
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80013 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.208E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -13.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6125
   Biowin2 (Non-Linear Model)     :   0.2369
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1829  (months      )
   Biowin4 (Primary Survey Model) :   3.3946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0623
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0120
 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):  6.52E-007 Pa (4.89E-009 mm Hg)
  Log Koa (Koawin est  ): 17.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.6 
       Octanol/air (Koa) model:  7.87E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.2729 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.82E+004
      Log Koc:  4.765 

 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 = 2.674 (BCF = 471.5)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.915E+011  hours   (2.465E+010 days)
    Half-Life from Model Lake : 6.453E+012  hours   (2.689E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       2.24e-006       3.16         1000       
   Water     7.92            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  5.91            1.3e+004     0          
     Persistence Time: 3.04e+003 hr




                    

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