ChemSpider 2D Image | 2-Methyl-1-(2-methyl-1-{2-[4-(4-methyl-2-pyridinyl)-1-piperazinyl]ethyl}-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-8-yl)-1-propanol | C28H38N4O

2-Methyl-1-(2-methyl-1-{2-[4-(4-methyl-2-pyridinyl)-1-piperazinyl]ethyl}-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-8-yl)-1-propanol

  • Molecular FormulaC28H38N4O
  • Average mass446.628 Da
  • Monoisotopic mass446.304565 Da
  • ChemSpider ID9919007

More details:

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

2-Methyl-1-(2-methyl-1-{2-[4-(4-methyl-2-pyridinyl)-1-piperazinyl]ethyl}-5,6-dihydro-4H-pyrrolo[3,2,1-ij]chinolin-8-yl)-1-propanol [German] [ACD/IUPAC Name]
2-Méthyl-1-(2-méthyl-1-{2-[4-(4-méthyl-2-pyridinyl)-1-pipérazinyl]éthyl}-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoléin-8-yl)-1-propanol [French] [ACD/IUPAC Name]
2-Methyl-1-(2-methyl-1-{2-[4-(4-methyl-2-pyridinyl)-1-piperazinyl]ethyl}-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-8-yl)-1-propanol [ACD/IUPAC Name]
2-methyl-1-(2-methyl-1-{2-[4-(4-methylpyridin-2-yl)piperazin-1-yl]ethyl}-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-8-yl)propan-1-ol
4H-Pyrrolo[3,2,1-ij]quinoline-8-methanol, 5,6-dihydro-2-methyl-α-(1-methylethyl)-1-[2-[4-(4-methyl-2-pyridinyl)-1-piperazinyl]ethyl]- [ACD/Index Name]
2-Methyl-1-(2-methyl-1-{2-[4-(4-methyl-pyridin-2-yl)-piperazin-1-yl]-ethyl}-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-8-yl)-propan-1-ol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 664.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.6±3.0 kJ/mol
Flash Point: 355.5±31.5 °C
Index of Refraction: 1.641
Molar Refractivity: 133.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.27
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 81.59
ACD/KOC (pH 7.4): 300.95
Polar Surface Area: 45 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 44.6±7.0 dyne/cm
Molar Volume: 371.2±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-014  (Modified Grain method)
    Subcooled liquid VP: 3.35E-012 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):  0.0268
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  241.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.582E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -16.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2921
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4216  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5310  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4654
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9883
 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):  4.47E-010 Pa (3.35E-012 mm Hg)
  Log Koa (Koawin est  ): 22.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E+003 
       Octanol/air (Koa) model:  2.62E+009 
   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 = 335.7641 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.936 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.226E+006
      Log Koc:  6.088 

 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 = 2.850 (BCF = 707.5)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  6.47E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.915E+015  hours   (7.978E+013 days)
    Half-Life from Model Lake : 2.089E+016  hours   (8.703E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       3.41e-007       0.765        1000       
   Water     2.06            4.32e+003    1000       
   Soil      72.1            8.64e+003    1000       
   Sediment  25.8            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

Click to predict properties on the Chemicalize site


Advertisement