ChemSpider 2D Image | N-Cyclohexyl-4-(3,4-dihydro-2(1H)-isoquinolinylmethyl)benzamide | C23H28N2O

N-Cyclohexyl-4-(3,4-dihydro-2(1H)-isoquinolinylmethyl)benzamide

  • Molecular FormulaC23H28N2O
  • Average mass348.481 Da
  • Monoisotopic mass348.220154 Da
  • ChemSpider ID687804

More details:

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

Benzamide, N-cyclohexyl-4-[(3,4-dihydro-2(1H)-isoquinolinyl)methyl]- [ACD/Index Name]
N-Cyclohexyl-4-(3,4-dihydro-2(1H)-isochinolinylmethyl)benzamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-4-(3,4-dihydro-2(1H)-isoquinoléinylméthyl)benzamide [French] [ACD/IUPAC Name]
N-Cyclohexyl-4-(3,4-dihydro-2(1H)-isoquinolinylmethyl)benzamide [ACD/IUPAC Name]
N-Cyclohexyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-benzamide
N-cyclohexyl-4-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)benzamide

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

BAS 00794495 [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: 530.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 274.8±26.8 °C
Index of Refraction: 1.617
Molar Refractivity: 105.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 12.99
ACD/KOC (pH 5.5): 62.65
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 505.94
ACD/KOC (pH 7.4): 2440.45
Polar Surface Area: 32 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 302.8±5.0 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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.85E-011  (Modified Grain method)
    Subcooled liquid VP: 8.71E-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):  0.2544
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4503 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.235E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -11.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6412
   Biowin2 (Non-Linear Model)     :   0.2902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0452  (months      )
   Biowin4 (Primary Survey Model) :   3.1938  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2534
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3872
 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):  1.16E-006 Pa (8.71E-009 mm Hg)
  Log Koa (Koawin est  ): 16.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58 
       Octanol/air (Koa) model:  4.47E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.1236 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.986 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.052E+005
      Log Koc:  5.022 

 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 = 3.263 (BCF = 1833)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.752E+009  hours   (2.397E+008 days)
    Half-Life from Model Lake : 6.275E+010  hours   (2.615E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       0.000105        1.97         1000       
   Water     5.55            1.44e+003    1000       
   Soil      71              2.88e+003    1000       
   Sediment  23.4            1.3e+004     0          
     Persistence Time: 3.69e+003 hr

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