ChemSpider 2D Image | 5-Chloro-8-{[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy}quinoline | C20H17ClN2O3

5-Chloro-8-{[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy}quinoline

  • Molecular FormulaC20H17ClN2O3
  • Average mass368.814 Da
  • Monoisotopic mass368.092773 Da
  • ChemSpider ID2250707

More details:






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

5-Chlor-8-{[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy}chinolin [German] [ACD/IUPAC Name]
5-Chloro-8-{[3-(2-méthoxyphényl)-4,5-dihydro-1,2-oxazol-5-yl]méthoxy}quinoléine [French] [ACD/IUPAC Name]
5-Chloro-8-{[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy}quinoline [ACD/IUPAC Name]
Quinoline, 5-chloro-8-[[4,5-dihydro-3-(2-methoxyphenyl)-5-isoxazolyl]methoxy]- [ACD/Index Name]
5-Chloro-8-[3-(2-methoxy-phenyl)-4,5-dihydro-isoxazol-5-ylmethoxy]-quinoline
5-chloro-8-{[3-(2-methoxyphenyl)(4,5-dihydroisoxazol-5-yl)]methoxy}quinoline
5-chloro-8-{[3-(2-methoxyphenyl)-4,5-dihydro-5-isoxazolyl]methoxy}quinoline

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

A3880/0164919 [DBID]
ChemDiv3_015118 [DBID]
MLS000582728 [DBID]
SMR000201431 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 542.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 281.8±32.9 °C
Index of Refraction: 1.633
Molar Refractivity: 99.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 383.51
ACD/KOC (pH 5.5): 2460.47
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 383.69
ACD/KOC (pH 7.4): 2461.60
Polar Surface Area: 53 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 46.6±7.0 dyne/cm
Molar Volume: 277.8±7.0 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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.38E-010  (Modified Grain method)
    Subcooled liquid VP: 6.12E-008 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):  0.3674
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.031232 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.748E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -10.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6534
   Biowin2 (Non-Linear Model)     :   0.5628
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0613  (months      )
   Biowin4 (Primary Survey Model) :   3.3045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1675
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2032
 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):  8.16E-006 Pa (6.12E-008 mm Hg)
  Log Koa (Koawin est  ): 14.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.368 
       Octanol/air (Koa) model:  185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.93 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.1150 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.321E+006
      Log Koc:  6.121 

 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 = 3.008 (BCF = 1019)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.23E+008  hours   (2.179E+007 days)
    Half-Life from Model Lake : 5.705E+009  hours   (2.377E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.000183        5.02         1000       
   Water     6.81            1.44e+003    1000       
   Soil      79.2            2.88e+003    1000       
   Sediment  14              1.3e+004     0          
     Persistence Time: 3.31e+003 hr




                    

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