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Search term: UQCPLKYCEZJXES-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | N-[(8-Hydroxy-7-quinolinyl)(2-methoxyphenyl)methyl]butanamide | C21H22N2O3

N-[(8-Hydroxy-7-quinolinyl)(2-methoxyphenyl)methyl]butanamide

  • Molecular FormulaC21H22N2O3
  • Average mass350.411 Da
  • Monoisotopic mass350.163055 Da
  • ChemSpider ID2151353

More details:






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

Butanamide, N-[(8-hydroxy-7-quinolinyl)(2-methoxyphenyl)methyl]- [ACD/Index Name]
N-[(8-Hydroxy-7-chinolinyl)(2-methoxyphenyl)methyl]butanamid [German] [ACD/IUPAC Name]
N-[(8-Hydroxy-7-quinoléinyl)(2-méthoxyphényl)méthyl]butanamide [French] [ACD/IUPAC Name]
N-[(8-Hydroxy-7-quinolinyl)(2-methoxyphenyl)methyl]butanamide [ACD/IUPAC Name]
N-[(8-hydroxy-7-quinolyl)-(2-methoxyphenyl)methyl]butyramide
N-[(8-HYDROXYQUINOLIN-7-YL)(2-METHOXYPHENYL)METHYL]BUTANAMIDE
N-[(8-HYDROXYQUINOLIN-7-YL)-(2-METHOXYPHENYL)METHYL]BUTANAMIDE
N-[(8-Hydroxy-quinolin-7-yl)-(2-methoxy-phenyl)-methyl]-butyramide

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

BAS 01277877 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 626.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.2±3.0 kJ/mol
Flash Point: 332.9±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 102.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 5.03
ACD/KOC (pH 5.5): 42.53
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 4.97
ACD/KOC (pH 7.4): 42.10
Polar Surface Area: 71 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 291.3±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33E-013  (Modified Grain method)
    Subcooled liquid VP: 1.24E-010 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):  30.51
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6967 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.566E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -17.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0386
   Biowin2 (Non-Linear Model)     :   0.9798
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3688  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6644  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2196
   Biowin6 (MITI Non-Linear Model):   0.0659
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4060
 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):  1.65E-008 Pa (1.24E-010 mm Hg)
  Log Koa (Koawin est  ): 20.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  181 
       Octanol/air (Koa) model:  6.49E+007 
   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 = 112.2063 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.144 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.914E+005
      Log Koc:  5.772 

 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 = 1.901 (BCF = 79.68)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.937E+015  hours   (2.057E+014 days)
    Half-Life from Model Lake : 5.386E+016  hours   (2.244E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       1.87e-008       2.29         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.645           8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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