ChemSpider 2D Image | 5,7-Dichloro-2-methyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]quinoline | C19H13Cl2N3O2

5,7-Dichloro-2-methyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]quinoline

  • Molecular FormulaC19H13Cl2N3O2
  • Average mass386.231 Da
  • Monoisotopic mass385.038483 Da
  • ChemSpider ID1765708

More details:

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

5,7-Dichlor-2-methyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]chinolin [German] [ACD/IUPAC Name]
5,7-Dichloro-2-méthyl-8-[(5-phényl-1,3,4-oxadiazol-2-yl)méthoxy]quinoléine [French] [ACD/IUPAC Name]
5,7-Dichloro-2-methyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]quinoline [ACD/IUPAC Name]
Quinoline, 5,7-dichloro-2-methyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]- [ACD/Index Name]
2-[(5,7-dichloro-2-methyl-8-quinolyl)oxymethyl]-5-phenyl-1,3,4-oxadiazole

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

MLS000056761 [DBID]
SMR000066345 [DBID]
ZINC03246551 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 571.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 299.7±32.9 °C
Index of Refraction: 1.653
Molar Refractivity: 101.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1447.37
ACD/KOC (pH 5.5): 6367.03
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1447.43
ACD/KOC (pH 7.4): 6367.28
Polar Surface Area: 61 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 276.2±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-011  (Modified Grain method)
    Subcooled liquid VP: 3.55E-009 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):  0.5652
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.99759 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.13E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.059E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -11.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5135
   Biowin2 (Non-Linear Model)     :   0.1321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8215  (months      )
   Biowin4 (Primary Survey Model) :   2.9733  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1778
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7148
 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):  4.73E-007 Pa (3.55E-009 mm Hg)
  Log Koa (Koawin est  ): 15.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.34 
       Octanol/air (Koa) model:  2.18E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.3851 E-12 cm3/molecule-sec
      Half-Life =     0.405 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.865 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.278E+005
      Log Koc:  5.722 

 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 = 2.743 (BCF = 553.6)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  8.13E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.415E+010  hours   (5.897E+008 days)
    Half-Life from Model Lake : 1.544E+011  hours   (6.433E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.000136        9.73         1000       
   Water     7.74            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  7.13            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

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