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

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

  • Molecular FormulaC19H17ClN2O
  • Average mass324.804 Da
  • Monoisotopic mass324.102936 Da
  • ChemSpider ID288955

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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-(2-phenylethyl)- [ACD/Index Name]
6-Chlor-3-(2-phenylethyl)-3,4-dihydro-2H-[1,3]oxazino[5,6-h]chinolin [German] [ACD/IUPAC Name]
6-Chloro-3-(2-phényléthyl)-3,4-dihydro-2H-[1,3]oxazino[5,6-h]quinoléine [French] [ACD/IUPAC Name]
6-Chloro-3-(2-phenylethyl)-3,4-dihydro-2H-[1,3]oxazino[5,6-h]quinoline [ACD/IUPAC Name]
501017-82-9 [RN]
6-chloro-3-(2-phenylethyl)-2,4-dihydropyrido[3,2-h][1,3]benzoxazine
6-chloro-3-(2-phenylethyl)-2H,3H,4H-[1,3]oxazino[5,6-h]quinoline
6-chloro-3-(2-phenylethyl)-2H,4H-1,3-oxazino[5,6-h]quinoline
6-chloro-3-phenethyl-3,4-dihydro-2H-[1,3]oxazino[5,6-h]quinoline
MFCD03544299
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS128754 [DBID]
AIDS-128754 [DBID]
NSC297364 [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: 485.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 247.5±28.7 °C
    Index of Refraction: 1.652
    Molar Refractivity: 93.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 4.74
    ACD/BCF (pH 5.5): 2363.55
    ACD/KOC (pH 5.5): 8972.08
    ACD/LogD (pH 7.4): 4.76
    ACD/BCF (pH 7.4): 2430.66
    ACD/KOC (pH 7.4): 9226.84
    Polar Surface Area: 25 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 255.9±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-008  (Modified Grain method)
    Subcooled liquid VP: 5.9E-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):  11.77
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.05 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]:  4.248E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -9.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5199
   Biowin2 (Non-Linear Model)     :   0.2284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9090  (months      )
   Biowin4 (Primary Survey Model) :   2.9393  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1059
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3269
 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):  7.87E-005 Pa (5.9E-007 mm Hg)
  Log Koa (Koawin est  ): 13.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0381 
       Octanol/air (Koa) model:  17.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.579 
       Mackay model           :  0.753 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.6019 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.666 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.181E+005
      Log Koc:  5.621 

 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 = 2.799 (BCF = 628.9)
       log Kow used: 4.54 (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:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.000147        1.49         1000       
   Water     7.6             1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  8.23            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

    Click to predict properties on the Chemicalize site


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