Found 1289 results

Search term: MF = 'C_{25}H_{23}FN_{2}O_{3}'
ChemSpider 2D Image | 2-{[2-(4-Fluorobenzyl)-1-oxo-1,2,3,4-tetrahydro-5-isoquinolinyl]oxy}-N-(3-methylphenyl)acetamide | C25H23FN2O3

2-{[2-(4-Fluorobenzyl)-1-oxo-1,2,3,4-tetrahydro-5-isoquinolinyl]oxy}-N-(3-methylphenyl)acetamide

  • Molecular FormulaC25H23FN2O3
  • Average mass418.460 Da
  • Monoisotopic mass418.169281 Da
  • ChemSpider ID1611055

More details:

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

2-{[2-(4-Fluorbenzyl)-1-oxo-1,2,3,4-tetrahydro-5-isochinolinyl]oxy}-N-(3-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-{[2-(4-Fluorobenzyl)-1-oxo-1,2,3,4-tétrahydro-5-isoquinoléinyl]oxy}-N-(3-méthylphényl)acétamide [French] [ACD/IUPAC Name]
2-{[2-(4-Fluorobenzyl)-1-oxo-1,2,3,4-tetrahydro-5-isoquinolinyl]oxy}-N-(3-methylphenyl)acetamide [ACD/IUPAC Name]
Acetamide, 2-[[2-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1-oxo-5-isoquinolinyl]oxy]-N-(3-methylphenyl)- [ACD/Index Name]
2-((2-(4-fluorobenzyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-5-yl)oxy)-N-(m-tolyl)acetamide
2-({2-[(4-fluorophenyl)methyl]-1-oxo-1,2,3,4-tetrahydroisoquinolin-5-yl}oxy)-N-(3-methylphenyl)acetamide
2-[[2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-(3-methylphenyl)acetamide
850905-92-9 [RN]

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

ZINC02716381 [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: 684.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.4±3.0 kJ/mol
    Flash Point: 367.9±31.5 °C
    Index of Refraction: 1.639
    Molar Refractivity: 116.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.15
    ACD/LogD (pH 5.5): 4.08
    ACD/BCF (pH 5.5): 745.66
    ACD/KOC (pH 5.5): 3960.65
    ACD/LogD (pH 7.4): 4.08
    ACD/BCF (pH 7.4): 745.67
    ACD/KOC (pH 7.4): 3960.69
    Polar Surface Area: 59 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 56.8±3.0 dyne/cm
    Molar Volume: 324.1±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-014  (Modified Grain method)
    Subcooled liquid VP: 2.27E-011 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):  0.3692
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.076298 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.159E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -11.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3999
   Biowin2 (Non-Linear Model)     :   0.0092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5512  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6084  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0227
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7663
 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):  3.03E-009 Pa (2.27E-011 mm Hg)
  Log Koa (Koawin est  ): 16.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  991 
       Octanol/air (Koa) model:  5.64E+003 
   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 =  75.5304 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.699 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    :  8.217E+004
      Log Koc:  4.915 

 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 = 2.730 (BCF = 536.8)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.992E+010  hours   (1.663E+009 days)
    Half-Life from Model Lake : 4.355E+011  hours   (1.815E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.0031          3.4          1000       
   Water     3.84            4.32e+003    1000       
   Soil      91              8.64e+003    1000       
   Sediment  5.17            3.89e+004    0          
     Persistence Time: 7.93e+003 hr

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