ChemSpider 2D Image | 7-(Benzyloxy)-4-chlor-6-methoxychinolin-3-carbonitril | C18H13ClN2O2

7-(Benzyloxy)-4-chlor-6-methoxychinolin-3-carbonitril

  • Molecular FormulaC18H13ClN2O2
  • Average mass324.761 Da
  • Monoisotopic mass324.066559 Da
  • ChemSpider ID13473023

More details:

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

214476-99-0 [RN]
3-Quinolinecarbonitrile, 4-chloro-6-methoxy-7-(phenylmethoxy)- [ACD/Index Name]
7-(Benzyloxy)-4-chlor-6-methoxy-3-chinolincarbonitril [German] [ACD/IUPAC Name]
7-(Benzyloxy)-4-chlor-6-methoxychinolin-3-carbonitril
7-(Benzyloxy)-4-chloro-6-méthoxy-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
7-(Benzyloxy)-4-chloro-6-methoxy-3-quinolinecarbonitrile [ACD/IUPAC Name]
7-(benzyloxy)-4-chloro-6-methoxyquinoline-3-carbonitrile
[214476-99-0] [RN]
3-Quinolinecarbonitrile,4-chloro-6-methoxy-7-(phenylmethoxy)-
4-chloro-6-methoxy-7-phenylmethoxyquinoline-3-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 501.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 257.3±28.7 °C
    Index of Refraction: 1.656
    Molar Refractivity: 88.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 4.02
    ACD/BCF (pH 5.5): 665.82
    ACD/KOC (pH 5.5): 3652.25
    ACD/LogD (pH 7.4): 4.02
    ACD/BCF (pH 7.4): 665.83
    ACD/KOC (pH 7.4): 3652.31
    Polar Surface Area: 55 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 62.9±5.0 dyne/cm
    Molar Volume: 242.0±5.0 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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.73E-009  (Modified Grain method)
    Subcooled liquid VP: 2.81E-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):  3.386
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.87927 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-012  atm-m3/mole
   Group Method:   9.30E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.969E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -10.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1094
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0983  (months      )
   Biowin4 (Primary Survey Model) :   3.3078  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2247
   Biowin6 (MITI Non-Linear Model):   0.0344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1577
 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):  3.75E-005 Pa (2.81E-007 mm Hg)
  Log Koa (Koawin est  ): 13.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0801 
       Octanol/air (Koa) model:  21.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.743 
       Mackay model           :  0.865 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9967 E-12 cm3/molecule-sec
      Half-Life =     0.563 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.804 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.827E+004
      Log Koc:  4.583 

 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 = 2.139 (BCF = 137.7)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.135E+007  hours   (4.727E+005 days)
    Half-Life from Model Lake : 1.238E+008  hours   (5.157E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.00222         13.5         1000       
   Water     8.93            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.24            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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