ChemSpider 2D Image | 4-[1-(4-Aminophenyl)benzo[f]quinolin-3-yl]-N,N-dimethylaniline | C27H23N3

4-[1-(4-Aminophenyl)benzo[f]quinolin-3-yl]-N,N-dimethylaniline

  • Molecular FormulaC27H23N3
  • Average mass389.492 Da
  • Monoisotopic mass389.189209 Da
  • ChemSpider ID3100840

More details:

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

4-[1-(4-Aminophenyl)benzo[f]chinolin-3-yl]-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-[1-(4-Aminophényl)benzo[f]quinoléin-3-yl]-N,N-diméthylaniline [French] [ACD/IUPAC Name]
4-[1-(4-Aminophenyl)benzo[f]quinolin-3-yl]-N,N-dimethylaniline [ACD/IUPAC Name]
Benzenamine, 4-[1-(4-aminophenyl)benzo[f]quinolin-3-yl]-N,N-dimethyl- [ACD/Index Name]

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

ZINC03114848 [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: 607.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 321.3±31.5 °C
Index of Refraction: 1.725
Molar Refractivity: 127.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 1317.60
ACD/KOC (pH 5.5): 2997.36
ACD/LogD (pH 7.4): 5.73
ACD/BCF (pH 7.4): 13011.39
ACD/KOC (pH 7.4): 29599.05
Polar Surface Area: 42 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 321.7±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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-013  (Modified Grain method)
    Subcooled liquid VP: 4.77E-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):  0.00168
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027488 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.630E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -13.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1231
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9487  (months      )
   Biowin4 (Primary Survey Model) :   2.8894  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5651
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1072
 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):  6.36E-009 Pa (4.77E-011 mm Hg)
  Log Koa (Koawin est  ): 19.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  472 
       Octanol/air (Koa) model:  3.47E+006 
   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 = 213.6993 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 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    :  2.289E+007
      Log Koc:  7.360 

 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 = 4.003 (BCF = 1.006e+004)
       log Kow used: 6.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.182E+011  hours   (2.159E+010 days)
    Half-Life from Model Lake : 5.653E+012  hours   (2.355E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.80  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       0.000187        1.2          1000       
   Water     2.16            1.44e+003    1000       
   Soil      48.6            2.88e+003    1000       
   Sediment  49.3            1.3e+004     0          
     Persistence Time: 5.37e+003 hr

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