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ChemSpider 2D Image | 2-Methyl-N-phenylbenzo[h]quinolin-4-amine | C20H16N2

2-Methyl-N-phenylbenzo[h]quinolin-4-amine

  • Molecular FormulaC20H16N2
  • Average mass284.354 Da
  • Monoisotopic mass284.131348 Da
  • ChemSpider ID1067036

More details:

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

2-Methyl-N-phenylbenzo[h]chinolin-4-amin [German] [ACD/IUPAC Name]
2-Méthyl-N-phénylbenzo[h]quinoléin-4-amine [French] [ACD/IUPAC Name]
2-Methyl-N-phenylbenzo[h]quinolin-4-amine [ACD/IUPAC Name]
Benzo[h]quinolin-4-amine, 2-methyl-N-phenyl- [ACD/Index Name]

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

EU-0045168 [DBID]
ZINC01085393 [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: 467.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.4±24.6 °C
Index of Refraction: 1.742
Molar Refractivity: 94.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 332.13
ACD/KOC (pH 5.5): 983.79
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 4773.29
ACD/KOC (pH 7.4): 14138.66
Polar Surface Area: 25 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 233.2±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-008  (Modified Grain method)
    Subcooled liquid VP: 4.6E-007 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):  0.04565
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5708 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.196E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -9.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5612
   Biowin2 (Non-Linear Model)     :   0.3635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3830  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2655  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1515
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7405
 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):  6.13E-005 Pa (4.6E-007 mm Hg)
  Log Koa (Koawin est  ): 14.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0489 
       Octanol/air (Koa) model:  59.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.639 
       Mackay model           :  0.796 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 325.3531 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.670 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.718 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.927E+005
      Log Koc:  5.594 

 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 = 3.276 (BCF = 1890)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.809E+007  hours   (2.837E+006 days)
    Half-Life from Model Lake : 7.428E+008  hours   (3.095E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.000279        0.789        1000       
   Water     7.35            900          1000       
   Soil      69              1.8e+003     1000       
   Sediment  23.7            8.1e+003     0          
     Persistence Time: 2.36e+003 hr

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