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ChemSpider 2D Image | N-(4-Ethoxyphenyl)-7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine | C21H22N2O

N-(4-Ethoxyphenyl)-7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine

  • Molecular FormulaC21H22N2O
  • Average mass318.412 Da
  • Monoisotopic mass318.173218 Da
  • ChemSpider ID637759

More details:

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

1H-Cyclopenta[b]quinolin-9-amine, N-(4-ethoxyphenyl)-2,3-dihydro-7-methyl- [ACD/Index Name]
N-(4-Ethoxyphenyl)-7-methyl-2,3-dihydro-1H-cyclopenta[b]chinolin-9-amin [German] [ACD/IUPAC Name]
N-(4-Éthoxyphényl)-7-méthyl-2,3-dihydro-1H-cyclopenta[b]quinoléin-9-amine [French] [ACD/IUPAC Name]
N-(4-Ethoxyphenyl)-7-methyl-2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine [ACD/IUPAC Name]

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

ZINC00142583 [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: 468.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 237.2±28.7 °C
Index of Refraction: 1.666
Molar Refractivity: 99.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.88
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 69.92
ACD/KOC (pH 5.5): 200.87
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 2474.32
ACD/KOC (pH 7.4): 7108.09
Polar Surface Area: 34 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 268.7±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) =  6.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.3E-009  (Modified Grain method)
    Subcooled liquid VP: 3.55E-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):  0.06734
       log Kow used: 6.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53926 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.920E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.03  (KowWin est)
  Log Kaw used:  -9.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6581
   Biowin2 (Non-Linear Model)     :   0.6364
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0779  (months      )
   Biowin4 (Primary Survey Model) :   3.1515  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1405
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7207
 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):  4.73E-005 Pa (3.55E-007 mm Hg)
  Log Koa (Koawin est  ): 15.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0634 
       Octanol/air (Koa) model:  776 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.696 
       Mackay model           :  0.835 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 335.4552 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.957 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.766 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.796E+005
      Log Koc:  5.446 

 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 = 3.946 (BCF = 8827)
       log Kow used: 6.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.26E+008  hours   (5.251E+006 days)
    Half-Life from Model Lake : 1.375E+009  hours   (5.728E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.51  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       8.91e-005       0.765        1000       
   Water     2.33            1.44e+003    1000       
   Soil      49.7            2.88e+003    1000       
   Sediment  47.9            1.3e+004     0          
     Persistence Time: 5.26e+003 hr

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