ChemSpider 2D Image | 6-Chloro-3-[3-(4-morpholinyl)propyl]-3,4-dihydro-2H-[1,3]oxazino[5,6-h]quinoline | C18H22ClN3O2

6-Chloro-3-[3-(4-morpholinyl)propyl]-3,4-dihydro-2H-[1,3]oxazino[5,6-h]quinoline

  • Molecular FormulaC18H22ClN3O2
  • Average mass347.839 Da
  • Monoisotopic mass347.140045 Da
  • ChemSpider ID606873

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

2H-1,3-Oxazino[5,6-h]quinoline, 6-chloro-3,4-dihydro-3-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
6-Chlor-3-[3-(4-morpholinyl)propyl]-3,4-dihydro-2H-[1,3]oxazino[5,6-h]chinolin [German] [ACD/IUPAC Name]
6-Chloro-3-[3-(4-morpholinyl)propyl]-3,4-dihydro-2H-[1,3]oxazino[5,6-h]quinoléine [French] [ACD/IUPAC Name]
6-Chloro-3-[3-(4-morpholinyl)propyl]-3,4-dihydro-2H-[1,3]oxazino[5,6-h]quinoline [ACD/IUPAC Name]
6-Chloro-3-[3-(morpholin-4-yl)propyl]-3,4-dihydro-2H-[1,3]oxazino[5,6-h]quinoline
4-(3-{6-chloro-2H,3H,4H-[1,3]oxazino[5,6-h]quinolin-3-yl}propyl)morpholine
438486-41-0 [RN]
6-chloro-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrido[3,2-h][1,3]benzoxazine
6-chloro-3-(3-morpholin-4-ylpropyl)-2H,4H-1,3-oxazino[5,6-h]quinoline
6-chloro-3-(3-morpholinopropyl)-3,4-dihydro-2H-[1,3]oxazino[5,6-h]quinoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IFLab1_004730 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 519.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 268.2±30.1 °C
    Index of Refraction: 1.607
    Molar Refractivity: 95.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.94
    ACD/LogD (pH 5.5): 0.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.64
    ACD/LogD (pH 7.4): 1.88
    ACD/BCF (pH 7.4): 12.52
    ACD/KOC (pH 7.4): 162.56
    Polar Surface Area: 38 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 276.3±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-009  (Modified Grain method)
    Subcooled liquid VP: 3.2E-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):  616.7
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97781 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.119E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -13.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2264
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6475  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6719  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0654
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7063
 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):  4.27E-005 Pa (3.2E-007 mm Hg)
  Log Koa (Koawin est  ): 15.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0703 
       Octanol/air (Koa) model:  2.15E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.717 
       Mackay model           :  0.849 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 319.5240 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.102 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.783 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.779E+004
      Log Koc:  4.250 

 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 = 1.124 (BCF = 13.3)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.667E+012  hours   (6.946E+010 days)
    Half-Life from Model Lake : 1.819E+013  hours   (7.578E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       9.67e-009       0.803        1000       
   Water     14.6            4.32e+003    1000       
   Soil      85.3            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 4.21e+003 hr

    Click to predict properties on the Chemicalize site


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