ChemSpider 2D Image | 6-Chloro-3-(1-phenylethyl)-3,4-dihydro-2H-[1,3]oxazino[5,6-h]quinoline | C19H17ClN2O

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

  • Molecular FormulaC19H17ClN2O
  • Average mass324.804 Da
  • Monoisotopic mass324.102936 Da
  • ChemSpider ID2577787

More details:

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-(1-phenylethyl)- [ACD/Index Name]
6-Chlor-3-(1-phenylethyl)-3,4-dihydro-2H-[1,3]oxazino[5,6-h]chinolin [German] [ACD/IUPAC Name]
6-Chloro-3-(1-phényléthyl)-3,4-dihydro-2H-[1,3]oxazino[5,6-h]quinoléine [French] [ACD/IUPAC Name]
6-Chloro-3-(1-phenylethyl)-3,4-dihydro-2H-[1,3]oxazino[5,6-h]quinoline [ACD/IUPAC Name]
438486-31-8 [RN]
6-chloro-3-(1-phenylethyl)-2,4-dihydropyrido[3,2-h][1,3]benzoxazine
6-chloro-3-(phenylethyl)-2H,4H-1,3-oxazino[5,6-h]quinoline
9-Chloro-2-(1-phenyl-ethyl)-2,3-dihydro-1H-4-oxa-2,5-diaza-phenanthrene
MFCD03447721

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 466.9±45.0 °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: 236.2±28.7 °C
    Index of Refraction: 1.661
    Molar Refractivity: 93.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 4.47
    ACD/BCF (pH 5.5): 1478.83
    ACD/KOC (pH 5.5): 6460.91
    ACD/LogD (pH 7.4): 4.47
    ACD/BCF (pH 7.4): 1482.76
    ACD/KOC (pH 7.4): 6478.08
    Polar Surface Area: 25 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 253.2±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-008  (Modified Grain method)
    Subcooled liquid VP: 8.8E-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):  8.779
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.629 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.250E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -9.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4652
   Biowin2 (Non-Linear Model)     :   0.1425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9839  (months      )
   Biowin4 (Primary Survey Model) :   3.0078  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1090
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2776
 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):  0.000117 Pa (8.8E-007 mm Hg)
  Log Koa (Koawin est  ): 14.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0256 
       Octanol/air (Koa) model:  25.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.48 
       Mackay model           :  0.672 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.7592 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.718 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.576 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.826E+005
      Log Koc:  5.583 

 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 = 2.913 (BCF = 819.2)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.019E+007  hours   (3.758E+006 days)
    Half-Life from Model Lake : 9.839E+008  hours   (4.099E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.000112        1.44         1000       
   Water     7.21            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  11              1.3e+004     0          
     Persistence Time: 3.2e+003 hr

    Click to predict properties on the Chemicalize site


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