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Search term: MF = 'C_{19}H_{22}Cl_{2}N_{4}O'
ChemSpider 2D Image | 2-(3,4-Dichlorophenyl)-1-[4-(1-pyrrolidinylmethyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]ethanone | C19H22Cl2N4O

2-(3,4-Dichlorophenyl)-1-[4-(1-pyrrolidinylmethyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]ethanone

  • Molecular FormulaC19H22Cl2N4O
  • Average mass393.310 Da
  • Monoisotopic mass392.117065 Da
  • ChemSpider ID8176219

More details:

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

2-(3,4-Dichlorophenyl)-1-[4-(1-pyrrolidinylmethyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]ethanone [ACD/IUPAC Name]
2-(3,4-Dichlorophényl)-1-[4-(1-pyrrolidinylméthyl)-1,4,6,7-tétrahydro-5H-imidazo[4,5-c]pyridin-5-yl]éthanone [French] [ACD/IUPAC Name]
2-(3,4-Dichlorphenyl)-1-[4-(1-pyrrolidinylmethyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-(3,4-dichlorophenyl)-1-[1,4,6,7-tetrahydro-4-(1-pyrrolidinylmethyl)-5H-imidazo[4,5-c]pyridin-5-yl]- [ACD/Index Name]
145544-79-2 [RN]
2-(3,4-Dichlorophenyl)-1-(4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-3H-imidazo[4,5-c]pyridin-5(4H)-yl)ethanone
5-((3,4-DICHLOROPHENYL)ACETYL)-4-(1-PYRROLIDINYLMETHYL)-4,5,6,7-TETRAHYDRO-1H-IMIDAZO [4,5-C]PYRIDINE
5-((3,4-Dichlorophenyl)acetyl)-4-(1-pyrrolidinylmethyl)-4,5,6,7-tetrahydro-1H-imidazo(4,5-c)pyridine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 642.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 342.4±31.5 °C
Index of Refraction: 1.631
Molar Refractivity: 102.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): -0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 16.86
ACD/KOC (pH 7.4): 131.39
Polar Surface Area: 52 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 288.1±3.0 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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-013  (Modified Grain method)
    Subcooled liquid VP: 2.59E-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):  6.067
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.748 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.001E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -14.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3097
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4581  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7300  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3441
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7775
 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):  3.45E-008 Pa (2.59E-010 mm Hg)
  Log Koa (Koawin est  ): 18.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  86.9 
       Octanol/air (Koa) model:  2.9E+005 
   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 = 177.2855 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.724 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    :  8.578E+004
      Log Koc:  4.933 

 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 = 1.774 (BCF = 59.49)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.466E+013  hours   (1.444E+012 days)
    Half-Life from Model Lake : 3.781E+014  hours   (1.576E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       3.75e-007       1.45         1000       
   Water     5.73            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  0.28            3.89e+004    0          
     Persistence Time: 7.04e+003 hr

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