Found 22 results

Search term: MF = 'C_{26}H_{28}ClN_{3}'
ChemSpider 2D Image | 7-[5-(3-Chlorophenyl)-4-(4-pyridinyl)-1H-pyrrol-3-yl]-2-propyl-1,2,3,5,6,8a-hexahydroindolizine | C26H28ClN3

7-[5-(3-Chlorophenyl)-4-(4-pyridinyl)-1H-pyrrol-3-yl]-2-propyl-1,2,3,5,6,8a-hexahydroindolizine

  • Molecular FormulaC26H28ClN3
  • Average mass417.974 Da
  • Monoisotopic mass417.197174 Da
  • ChemSpider ID8377619

More details:

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

7-[5-(3-Chlorophenyl)-4-(4-pyridinyl)-1H-pyrrol-3-yl]-2-propyl-1,2,3,5,6,8a-hexahydroindolizine [ACD/IUPAC Name]
7-[5-(3-Chlorophényl)-4-(4-pyridinyl)-1H-pyrrol-3-yl]-2-propyl-1,2,3,5,6,8a-hexahydroindolizine [French] [ACD/IUPAC Name]
7-[5-(3-Chlorphenyl)-4-(4-pyridinyl)-1H-pyrrol-3-yl]-2-propyl-1,2,3,5,6,8a-hexahydroindolizin [German] [ACD/IUPAC Name]
Indolizine, 7-[5-(3-chlorophenyl)-4-(4-pyridinyl)-1H-pyrrol-3-yl]-1,2,3,5,6,8a-hexahydro-2-propyl- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 583.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 306.9±30.1 °C
Index of Refraction: 1.657
Molar Refractivity: 123.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.67
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 4.24
ACD/KOC (pH 5.5): 12.48
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 192.76
ACD/KOC (pH 7.4): 566.80
Polar Surface Area: 32 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 59.6±5.0 dyne/cm
Molar Volume: 334.6±5.0 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) =  7.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-012  (Modified Grain method)
    Subcooled liquid VP: 5.04E-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):  0.02466
       log Kow used: 7.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10753 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.728E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.01  (KowWin est)
  Log Kaw used:  -11.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0063
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5999  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7726  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3603
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3611
 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):  6.72E-008 Pa (5.04E-010 mm Hg)
  Log Koa (Koawin est  ): 18.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.6 
       Octanol/air (Koa) model:  2.36E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.2514 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.708 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.203E+008
      Log Koc:  8.080 

 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 = 4.790 (BCF = 6.17e+004)
       log Kow used: 7.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.604E+010  hours   (1.918E+009 days)
    Half-Life from Model Lake : 5.022E+011  hours   (2.093E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.85  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       6.54e-005       0.254        1000       
   Water     0.668           4.32e+003    1000       
   Soil      52.8            8.64e+003    1000       
   Sediment  46.5            3.89e+004    0          
     Persistence Time: 1.44e+004 hr

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