ChemSpider 2D Image | N-Methoxy-2-[3-(2-quinolinylmethoxy)phenyl]acetamide | C19H18N2O3

N-Methoxy-2-[3-(2-quinolinylmethoxy)phenyl]acetamide

  • Molecular FormulaC19H18N2O3
  • Average mass322.358 Da
  • Monoisotopic mass322.131744 Da
  • ChemSpider ID2338816

More details:






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

118308-94-4 [RN]
2-[3-(2-Chinolinylmethoxy)phenyl]-N-methoxyacetamid [German] [ACD/IUPAC Name]
Benzeneacetamide, N-methoxy-3-(2-quinolinylmethoxy)- [ACD/Index Name]
N-Methoxy-2-(3-(quinolin-2-ylmethoxy)phenyl)acetamide
N-Méthoxy-2-[3-(2-quinoléinylméthoxy)phényl]acétamide [French] [ACD/IUPAC Name]
N-Methoxy-2-[3-(2-quinolinylmethoxy)phenyl]acetamide [ACD/IUPAC Name]
N-methoxy-2-[3-(quinolin-2-ylmethoxy)phenyl]acetamide
Methyl 3-(2-quinolinylmethoxy)benzeneacetohydroxamate
N-Methoxy-2-[3-(quinolin-2-ylmethoxy)-phenyl]-acetamide
N-METHOXY-2-{3-[(QUINOLIN-2-YL)METHOXY]PHENYL}ACETAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

WY 48422 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.624
Molar Refractivity: 92.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 76.84
ACD/KOC (pH 5.5): 774.12
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.39
ACD/KOC (pH 7.4): 789.79
Polar Surface Area: 60 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 263.1±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-010  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  17.28
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  157.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.553E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -13.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7807
   Biowin2 (Non-Linear Model)     :   0.7784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3538  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3912  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0805
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1489
 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):  1.64E-006 Pa (1.23E-008 mm Hg)
  Log Koa (Koawin est  ): 17.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83 
       Octanol/air (Koa) model:  2.64E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.1809 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.363 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.584E+005
      Log Koc:  5.412 

 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 = 1.753 (BCF = 56.56)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.978E+012  hours   (1.241E+011 days)
    Half-Life from Model Lake : 3.249E+013  hours   (1.354E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       2.81e-007       2.73         1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.429           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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