ChemSpider 2D Image | 349 C59 | C24H38N4O2

349 C59

  • Molecular FormulaC24H38N4O2
  • Average mass414.584 Da
  • Monoisotopic mass414.299469 Da
  • ChemSpider ID65076

More details:

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

1-Piperazinepropanol, 4-[6-[(6-methoxy-8-quinolinyl)amino]hexyl]-α-methyl- [ACD/Index Name]
23790-08-1 [RN]
349 C59
4-(4-{6-[(6-Methoxy-8-chinolinyl)amino]hexyl}-1-piperazinyl)-2-butanol [German] [ACD/IUPAC Name]
4-(4-{6-[(6-Méthoxy-8-quinoléinyl)amino]hexyl}-1-pipérazinyl)-2-butanol [French] [ACD/IUPAC Name]
4-(4-{6-[(6-Methoxy-8-quinolinyl)amino]hexyl}-1-piperazinyl)-2-butanol [ACD/IUPAC Name]
4-(4-{6-[(6-Methoxyquinolin-8-yl)amino]hexyl}piperazin-1-yl)butan-2-ol
4-(6-((6-Methoxy-8-quinolinyl)amino)hexyl)-a-methyl-1-piperazinepropanol
GP95SEQ1AQ
moxipraquine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3153 [DBID]
0USZ97745H [DBID]
97Q97WSG6W [DBID]
BRN 0446958 [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: 597.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.5±3.0 kJ/mol
Flash Point: 314.8±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 125.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.51
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 20.49
ACD/KOC (pH 7.4): 191.54
Polar Surface Area: 61 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 375.8±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.23E-014  (Modified Grain method)
    Subcooled liquid VP: 1.18E-011 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):  13.43
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35219 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.937E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -19.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1965
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7403  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7718  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0268
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3549
 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):  1.57E-009 Pa (1.18E-011 mm Hg)
  Log Koa (Koawin est  ): 23.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E+003 
       Octanol/air (Koa) model:  2.59E+010 
   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 = 423.3420 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.191 Min
   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    :  2.412E+005
      Log Koc:  5.382 

 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 = 1.603 (BCF = 40.1)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.451E+017  hours   (3.105E+016 days)
    Half-Life from Model Lake : 8.128E+018  hours   (3.387E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       3.14e-010       0.606        1000       
   Water     4.23            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.18            3.89e+004    0          
     Persistence Time: 7.97e+003 hr

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