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Search term: NAUVDUAFMRTQQN-UHFFFAOYSA-N (Found by synonym)
ChemSpider 2D Image | N-(4-Methylphenyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine | C19H18N2

N-(4-Methylphenyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine

  • Molecular FormulaC19H18N2
  • Average mass274.360 Da
  • Monoisotopic mass274.147003 Da
  • ChemSpider ID629325

More details:

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

1H-Cyclopenta[b]quinolin-9-amine, 2,3-dihydro-N-(4-methylphenyl)- [ACD/Index Name]
N-(4-Methylphenyl)-2,3-dihydro-1H-cyclopenta[b]chinolin-9-amin [German] [ACD/IUPAC Name]
N-(4-Méthylphényl)-2,3-dihydro-1H-cyclopenta[b]quinoléin-9-amine [French] [ACD/IUPAC Name]
N-(4-Methylphenyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine [ACD/IUPAC Name]
439127-82-9 [RN]
AC1LF0EG
AGN-PC-0JVFPP
AKOS001488782
CHEMBL1624754
MolPort-002-569-538
More...

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

AF-399/14385033 [DBID]
EU-0071757 [DBID]
ZINC00122819 [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: 428.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.3±3.0 kJ/mol
    Flash Point: 212.8±28.7 °C
    Index of Refraction: 1.704
    Molar Refractivity: 88.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.40
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 38.89
    ACD/KOC (pH 5.5): 148.92
    ACD/LogD (pH 7.4): 4.46
    ACD/BCF (pH 7.4): 1225.92
    ACD/KOC (pH 7.4): 4694.71
    Polar Surface Area: 25 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 55.4±3.0 dyne/cm
    Molar Volume: 228.2±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.83E-008  (Modified Grain method)
    Subcooled liquid VP: 2.64E-006 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):  0.3739
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.526E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -8.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5472
   Biowin2 (Non-Linear Model)     :   0.2567
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2334  (months      )
   Biowin4 (Primary Survey Model) :   3.1379  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2463
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9405
 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):  0.000352 Pa (2.64E-006 mm Hg)
  Log Koa (Koawin est  ): 13.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00852 
       Octanol/air (Koa) model:  16.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.235 
       Mackay model           :  0.405 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 382.1661 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.151 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.32 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.129E+005
      Log Koc:  5.328 

 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 = 3.505 (BCF = 3202)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.149E+006  hours   (3.812E+005 days)
    Half-Life from Model Lake : 9.981E+007  hours   (4.159E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       0.000458        0.672        1000       
   Water     4.28            1.44e+003    1000       
   Soil      61.8            2.88e+003    1000       
   Sediment  33.9            1.3e+004     0          
     Persistence Time: 4.14e+003 hr

    Click to predict properties on the Chemicalize site


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