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ChemSpider 2D Image | Necopidem | C23H29N3O

Necopidem

  • Molecular FormulaC23H29N3O
  • Average mass363.496 Da
  • Monoisotopic mass363.231049 Da
  • ChemSpider ID2310104

More details:

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

103844-77-5 [RN]
Butanamide, N-[[2-(4-ethylphenyl)-6-methylimidazo[1,2-a]pyridin-3-yl]methyl]-N,3-dimethyl- [ACD/Index Name]
G4N2F166MN
N-((2-(4-Ethylphenyl)-6-methylimidazo[1,2-a]pyridin-3-yl)methyl)-N,3-dimethylbutanamide
N-((2-(p-Ethylphenyl)-6-methylimidazo(1,2-a)pyridin-3-yl)methyl)-N,3-dimethyl-butyramide.
N-{[2-(4-Ethylphenyl)-6-methylimidazo[1,2-a]pyridin-3-yl]methyl}-N,3-dimethylbutanamid [German] [ACD/IUPAC Name]
N-{[2-(4-Ethylphenyl)-6-methylimidazo[1,2-a]pyridin-3-yl]methyl}-N,3-dimethylbutanamide [ACD/IUPAC Name]
N-{[2-(4-Éthylphényl)-6-méthylimidazo[1,2-a]pyridin-3-yl]méthyl}-N,3-diméthylbutanamide [French] [ACD/IUPAC Name]
Necopidem [INN] [Wiki]
Necopidem [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6899 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.579
Molar Refractivity: 111.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 249.40
ACD/KOC (pH 5.5): 944.87
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2197.64
ACD/KOC (pH 7.4): 8325.80
Polar Surface Area: 38 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 37.8±7.0 dyne/cm
Molar Volume: 336.4±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.61E-012  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  0.0643
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.052629 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.661E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -12.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8940
   Biowin2 (Non-Linear Model)     :   0.8445
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1920  (months      )
   Biowin4 (Primary Survey Model) :   3.3917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2547
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3588
 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):  1.92E-007 Pa (1.44E-009 mm Hg)
  Log Koa (Koawin est  ): 18.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.6 
       Octanol/air (Koa) model:  6.22E+005 
   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 = 158.3443 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.811 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.815E+005
      Log Koc:  5.450 

 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 = 3.720 (BCF = 5246)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.106E+011  hours   (8.776E+009 days)
    Half-Life from Model Lake : 2.298E+012  hours   (9.574E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       1.47e-005       1.62         1000       
   Water     3.15            1.44e+003    1000       
   Soil      55.3            2.88e+003    1000       
   Sediment  41.6            1.3e+004     0          
     Persistence Time: 4.76e+003 hr

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