ChemSpider 2D Image | N-(4-(4-ethylpiperazin-1-yl)phenyl)benzo[g]quinolin-4-amine | C25H26N4

N-(4-(4-ethylpiperazin-1-yl)phenyl)benzo[g]quinolin-4-amine

  • Molecular FormulaC25H26N4
  • Average mass382.501 Da
  • Monoisotopic mass382.215759 Da
  • ChemSpider ID140244

More details:

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

115618-99-0 [RN]
Benzo[g]quinolin-4-amine, N-[4-(4-ethyl-1-piperazinyl)phenyl]- [ACD/Index Name]
N-(4-(4-ethylpiperazin-1-yl)phenyl)benzo[g]quinolin-4-amine
N-[4-(4-Ethyl-1-piperazinyl)phenyl]benzo[g]chinolin-4-amin [German] [ACD/IUPAC Name]
N-[4-(4-Éthyl-1-pipérazinyl)phényl]benzo[g]quinoléin-4-amine [French] [ACD/IUPAC Name]
N-[4-(4-Ethyl-1-piperazinyl)phenyl]benzo[g]quinolin-4-amine [ACD/IUPAC Name]
N-[4-(4-ethylpiperazin-1-yl)phenyl]benzo[g]quinolin-4-amine
Benzo(g)quinolin-4-amine, N-(4-(4-ethyl-1-piperazinyl)phenyl)-
Benzo[g]quinolin-4-yl-[4-(4-ethyl-piperazin-1-yl)-phenyl]-amine
benzo[g]quinolin-4-yl[4-(4-ethylpiperazinyl)phenyl]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_004992 [DBID]
ChemDiv3_000053 [DBID]
EU-0000010 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 585.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 308.0±30.1 °C
Index of Refraction: 1.697
Molar Refractivity: 122.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.70
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 245.03
ACD/KOC (pH 7.4): 1102.60
Polar Surface Area: 31 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 317.8±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-011  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  0.2151
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.621E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -14.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0788
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7093  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6115  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5258
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2702
 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):  2.64E-007 Pa (1.98E-009 mm Hg)
  Log Koa (Koawin est  ): 19.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.4 
       Octanol/air (Koa) model:  5.55E+006 
   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 = 517.5896 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.879 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.72E+006
      Log Koc:  6.827 

 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 = 3.050 (BCF = 1123)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  8.03E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.426E+013  hours   (5.942E+011 days)
    Half-Life from Model Lake : 1.556E+014  hours   (6.482E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       8.32e-008       0.496        1000       
   Water     3.11            4.32e+003    1000       
   Soil      85.6            8.64e+003    1000       
   Sediment  11.3            3.89e+004    0          
     Persistence Time: 9.17e+003 hr

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