ChemSpider 2D Image | Methyl 4-{hydroxy[3-(2-quinolinylmethoxy)phenyl]amino}-4-oxobutanoate | C21H20N2O5

Methyl 4-{hydroxy[3-(2-quinolinylmethoxy)phenyl]amino}-4-oxobutanoate

  • Molecular FormulaC21H20N2O5
  • Average mass380.394 Da
  • Monoisotopic mass380.137207 Da
  • ChemSpider ID114379

More details:

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

4-((3-(2-Quinolinylmethoxy)phenyl)hydroxyamino)-4-oxobutanoic acid methyl ester
4-{Hydroxy[3-(2-quinoléinylméthoxy)phényl]amino}-4-oxobutanoate de méthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-(hydroxy(3-(2-quinolinylmethoxy)phenyl)amino)-4-oxo-, methyl ester
Butanoic acid, 4-[hydroxy[3-(2-quinolinylmethoxy)phenyl]amino]-4-oxo-, methyl ester [ACD/Index Name]
Methyl 4-{hydroxy[3-(2-quinolinylmethoxy)phenyl]amino}-4-oxobutanoate [ACD/IUPAC Name]
methyl 4-{hydroxy[3-(quinolin-2-ylmethoxy)phenyl]amino}-4-oxobutanoate
Methyl-4-{[3-(2-chinolinylmethoxy)phenyl](hydroxy)amino}-4-oxobutanoat [German] [ACD/IUPAC Name]
N-Hydroxy-N-(m-(2-quinolinylmethoxy)phenyl)succinamic acid methyl ester
Succinamic acid, N-hydroxy-N-(m-(2-quinolinylmethoxy)phenyl)-, methyl ester
105785-61-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Wy 45911 [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: 587.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 309.1±32.9 °C
Index of Refraction: 1.651
Molar Refractivity: 104.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 63.76
ACD/KOC (pH 5.5): 676.92
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 57.35
ACD/KOC (pH 7.4): 608.84
Polar Surface Area: 89 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 60.9±3.0 dyne/cm
Molar Volume: 287.1±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.88E-015  (Modified Grain method)
    Subcooled liquid VP: 2.19E-012 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):  43.35
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  400.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.141E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -17.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8725
   Biowin2 (Non-Linear Model)     :   0.9808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4406  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6050  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2451
   Biowin6 (MITI Non-Linear Model):   0.0611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1967
 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):  2.92E-010 Pa (2.19E-012 mm Hg)
  Log Koa (Koawin est  ): 19.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+004 
       Octanol/air (Koa) model:  5.5E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.6668 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.739 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.971E+004
      Log Koc:  4.295 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.727E-002  L/mol-sec
  Kb Half-Life at pH 8:     169.700  days   
  Kb Half-Life at pH 7:       4.646  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.076 (BCF = 11.92)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.121E+015  hours   (2.134E+014 days)
    Half-Life from Model Lake : 5.586E+016  hours   (2.328E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       1.27e-006       1.48         1000       
   Water     18.2            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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