ChemSpider 2D Image | 4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)-N-(4-fluorophenyl)benzamide | C23H21FN2O

4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)-N-(4-fluorophenyl)benzamide

  • Molecular FormulaC23H21FN2O
  • Average mass360.424 Da
  • Monoisotopic mass360.163788 Da
  • ChemSpider ID971072

More details:

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

4-(3,4-Dihydro-2(1H)-isochinolinylmethyl)-N-(4-fluorphenyl)benzamid [German] [ACD/IUPAC Name]
4-(3,4-Dihydro-2(1H)-isoquinoléinylméthyl)-N-(4-fluorophényl)benzamide [French] [ACD/IUPAC Name]
4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)-N-(4-fluorophenyl)benzamide [ACD/IUPAC Name]
Benzamide, 4-[(3,4-dihydro-2(1H)-isoquinolinyl)methyl]-N-(4-fluorophenyl)- [ACD/Index Name]
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-fluorophenyl)benzamide
4-(3,4-Dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-fluoro-phenyl)-benzamide
4-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-(4-fluorophenyl)benzamide

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

BAS 02901248 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 445.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 223.4±28.7 °C
Index of Refraction: 1.653
Molar Refractivity: 105.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 15.72
ACD/KOC (pH 5.5): 72.56
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 602.52
ACD/KOC (pH 7.4): 2781.21
Polar Surface Area: 32 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 288.7±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-011  (Modified Grain method)
    Subcooled liquid VP: 5.88E-009 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):  0.665
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39253 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.024E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -11.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1745
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6119  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1901  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3497
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2083
 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):  7.84E-007 Pa (5.88E-009 mm Hg)
  Log Koa (Koawin est  ): 16.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83 
       Octanol/air (Koa) model:  7.29E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.7158 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.170 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.89E+005
      Log Koc:  5.276 

 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 = 2.822 (BCF = 663.5)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.632E+010  hours   (1.514E+009 days)
    Half-Life from Model Lake : 3.963E+011  hours   (1.651E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       1.08e-005       2.34         1000       
   Water     3.5             4.32e+003    1000       
   Soil      90.2            8.64e+003    1000       
   Sediment  6.31            3.89e+004    0          
     Persistence Time: 8.67e+003 hr

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