ChemSpider 2D Image | 4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)-N-(2,4-dimethyl-3-pentanyl)benzamide | C24H32N2O

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

  • Molecular FormulaC24H32N2O
  • Average mass364.524 Da
  • Monoisotopic mass364.251465 Da
  • ChemSpider ID865349

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

4-(3,4-Dihydro-2(1H)-isochinolinylmethyl)-N-(2,4-dimethyl-3-pentanyl)benzamid [German] [ACD/IUPAC Name]
4-(3,4-Dihydro-2(1H)-isoquinoléinylméthyl)-N-(2,4-diméthyl-3-pentanyl)benzamide [French] [ACD/IUPAC Name]
4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)-N-(2,4-dimethyl-3-pentanyl)benzamide [ACD/IUPAC Name]
Benzamide, 4-[(3,4-dihydro-2(1H)-isoquinolinyl)methyl]-N-[2-methyl-1-(1-methylethyl)propyl]- [ACD/Index Name]
4-(3,4-Dihydro-1H-isoquinolin-2-ylmethyl)-N-(1-isopropyl-2-methyl-propyl)-benzamide
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethylpentan-3-yl)benzamide
4-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-N-(1-isopropyl-2-methylpropyl)benzamide
4-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-(2,4-dimethylpentan-3-yl)benzamide
428491-19-4 [RN]
AC1LJIX1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/15581058 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 512.0±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 263.4±26.8 °C
    Index of Refraction: 1.563
    Molar Refractivity: 112.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 37.63
    ACD/KOC (pH 5.5): 134.33
    ACD/LogD (pH 7.4): 4.57
    ACD/BCF (pH 7.4): 1462.81
    ACD/KOC (pH 7.4): 5221.97
    Polar Surface Area: 32 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 41.6±3.0 dyne/cm
    Molar Volume: 346.1±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-010  (Modified Grain method)
    Subcooled liquid VP: 2.04E-008 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):  0.08288
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.74038 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.117E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -10.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6336
   Biowin2 (Non-Linear Model)     :   0.2456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0097  (months      )
   Biowin4 (Primary Survey Model) :   3.1707  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5625
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6424
 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):  2.72E-006 Pa (2.04E-008 mm Hg)
  Log Koa (Koawin est  ): 16.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1 
       Octanol/air (Koa) model:  4.18E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.4999 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.377E+005
      Log Koc:  5.805 

 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 = 3.615 (BCF = 4119)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.954E+009  hours   (8.143E+007 days)
    Half-Life from Model Lake : 2.132E+010  hours   (8.883E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       0.000109        2            1000       
   Water     3.66            1.44e+003    1000       
   Soil      58.6            2.88e+003    1000       
   Sediment  37.8            1.3e+004     0          
     Persistence Time: 4.48e+003 hr

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