ChemSpider 2D Image | N-(2-Methylbenzo[h]quinolin-4-yl)-N'-(4-methylphenyl)-1,2-ethanediamine | C23H23N3

N-(2-Methylbenzo[h]quinolin-4-yl)-N'-(4-methylphenyl)-1,2-ethanediamine

  • Molecular FormulaC23H23N3
  • Average mass341.449 Da
  • Monoisotopic mass341.189209 Da
  • ChemSpider ID1374808

More details:

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

1,2-Ethanediamine, N1-(2-methylbenzo[h]quinolin-4-yl)-N2-(4-methylphenyl)- [ACD/Index Name]
N-(2-Methylbenzo[h]chinolin-4-yl)-N'-(4-methylphenyl)-1,2-ethandiamin [German] [ACD/IUPAC Name]
N-(2-Méthylbenzo[h]quinoléin-4-yl)-N'-(4-méthylphényl)-1,2-éthanediamine [French] [ACD/IUPAC Name]
N-(2-Methylbenzo[h]quinolin-4-yl)-N'-(4-methylphenyl)-1,2-ethanediamine [ACD/IUPAC Name]
663218-17-5 [RN]
N'-(2-methylbenzo[h]quinolin-4-yl)-N-(4-methylphenyl)ethane-1,2-diamine
N-(2-Methylbenzo[h]quinolin-4-yl)-N'-(4-methylphenyl)ethane-1,2-diamine
N-(2-methylbenzo[h]quinolin-4-yl)-N-[2-(4-toluidino)ethyl]amine

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

AE-848/41828285 [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: 584.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 307.3±30.1 °C
    Index of Refraction: 1.730
    Molar Refractivity: 113.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.78
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 49.09
    ACD/KOC (pH 5.5): 125.13
    ACD/LogD (pH 7.4): 4.86
    ACD/BCF (pH 7.4): 1967.56
    ACD/KOC (pH 7.4): 5015.02
    Polar Surface Area: 37 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 283.2±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-010  (Modified Grain method)
    Subcooled liquid VP: 1.75E-008 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):  0.01533
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53863 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.719E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -12.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2268
   Biowin2 (Non-Linear Model)     :   0.0110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0250  (months      )
   Biowin4 (Primary Survey Model) :   3.0013  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3469
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4608
 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):  2.33E-006 Pa (1.75E-008 mm Hg)
  Log Koa (Koawin est  ): 18.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29 
       Octanol/air (Koa) model:  2.69E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.3228 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.754 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.252E+006
      Log Koc:  6.353 

 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 = 3.401 (BCF = 2515)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.263E+011  hours   (9.431E+009 days)
    Half-Life from Model Lake : 2.469E+012  hours   (1.029E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       1.19e-006       1.51         1000       
   Water     4.77            1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  29.2            1.3e+004     0          
     Persistence Time: 3.98e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement