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Search term: RQOKZIUHTBAVRF-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N-(3-Chloro-4-fluorophenyl)-2-(3,4-dihydro-2(1H)-isoquinolinyl)acetamide | C17H16ClFN2O

N-(3-Chloro-4-fluorophenyl)-2-(3,4-dihydro-2(1H)-isoquinolinyl)acetamide

  • Molecular FormulaC17H16ClFN2O
  • Average mass318.773 Da
  • Monoisotopic mass318.093506 Da
  • ChemSpider ID4004605

More details:

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

2(1H)-Isoquinolineacetamide, N-(3-chloro-4-fluorophenyl)-3,4-dihydro- [ACD/Index Name]
N-(3-Chlor-4-fluorphenyl)-2-(3,4-dihydro-2(1H)-isochinolinyl)acetamid [German] [ACD/IUPAC Name]
N-(3-Chloro-4-fluorophényl)-2-(3,4-dihydro-2(1H)-isoquinoléinyl)acétamide [French] [ACD/IUPAC Name]
N-(3-Chloro-4-fluorophenyl)-2-(3,4-dihydro-2(1H)-isoquinolinyl)acetamide [ACD/IUPAC Name]
850539-86-5 [RN]
N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
N-(3-Chloro-4-fluoro-phenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-acetamide
N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydroisoquinolin-2(1H)-yl)acetamide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 492.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 251.9±28.7 °C
    Index of Refraction: 1.624
    Molar Refractivity: 85.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.67
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 181.24
    ACD/KOC (pH 5.5): 991.55
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 649.85
    ACD/KOC (pH 7.4): 3555.17
    Polar Surface Area: 32 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 242.0±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-009  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  10.34
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.682 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.777E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -10.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3371
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4973  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0848  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1556
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1001
 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):  3.51E-005 Pa (2.63E-007 mm Hg)
  Log Koa (Koawin est  ): 13.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0856 
       Octanol/air (Koa) model:  8.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.756 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.8848 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.260 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.814 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.025E+004
      Log Koc:  4.306 

 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 = 1.973 (BCF = 93.87)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.05E+008  hours   (2.104E+007 days)
    Half-Life from Model Lake : 5.509E+009  hours   (2.295E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       2e-005          2.52         1000       
   Water     4.88            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.489           3.89e+004    0          
     Persistence Time: 7.53e+003 hr

    Click to predict properties on the Chemicalize site


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