ChemSpider 2D Image | 11-(4-Morpholinyl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline | C18H22N2O

11-(4-Morpholinyl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline

  • Molecular FormulaC18H22N2O
  • Average mass282.380 Da
  • Monoisotopic mass282.173218 Da
  • ChemSpider ID20767

More details:

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

11-(4-Morpholinyl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]chinolin [German] [ACD/IUPAC Name]
11-(4-Morpholinyl)-7,8,9,10-tétrahydro-6H-cyclohepta[b]quinoléine [French] [ACD/IUPAC Name]
11-(4-Morpholinyl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline [ACD/IUPAC Name]
11-(Morpholin-4-yl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline
6H-Cyclohepta[b]quinoline, 7,8,9,10-tetrahydro-11-(4-morpholinyl)- [ACD/Index Name]
4-(4-morpholinyl)-2,3-pentamethylenequinoline
4-{6H,7H,8H,9H,10H-CYCLOHEPTA[B]QUINOLIN-11-YL}MORPHOLINE
5839-57-6 [RN]
6H-Cyclohepta(b)quinoline, 11-morpholino-7,8,9,10-tetrahydro-
6H-Cyclohepta(b)quinoline, 7,8,9,10-tetrahydro-11-morpholino-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1136460 [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: 498.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 255.0±28.7 °C
Index of Refraction: 1.615
Molar Refractivity: 85.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 1.36
ACD/KOC (pH 5.5): 9.35
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 30.64
ACD/KOC (pH 7.4): 211.36
Polar Surface Area: 25 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 244.7±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-007  (Modified Grain method)
    Subcooled liquid VP: 4.35E-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):  2.773
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1426.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.42E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.171E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -8.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1698
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1620  (months      )
   Biowin4 (Primary Survey Model) :   3.0055  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1518
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9614
 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):  0.00058 Pa (4.35E-006 mm Hg)
  Log Koa (Koawin est  ): 12.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00517 
       Octanol/air (Koa) model:  1.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.157 
       Mackay model           :  0.293 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 281.3558 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.371 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.549E+004
      Log Koc:  4.658 

 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 = 2.679 (BCF = 478)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  9.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.044E+007  hours   (4.352E+005 days)
    Half-Life from Model Lake : 1.139E+008  hours   (4.748E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.00051         0.912        1000       
   Water     7.99            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  6.1             1.3e+004     0          
     Persistence Time: 3e+003 hr

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