ChemSpider 2D Image | N-[3-({1-[4-(Diethylamino)phenyl]-4a-hydroxyoctahydro-2(1H)-isoquinolinyl}carbonyl)phenyl]acetamide | C28H37N3O3

N-[3-({1-[4-(Diethylamino)phenyl]-4a-hydroxyoctahydro-2(1H)-isoquinolinyl}carbonyl)phenyl]acetamide

  • Molecular FormulaC28H37N3O3
  • Average mass463.612 Da
  • Monoisotopic mass463.283478 Da
  • ChemSpider ID3042498

More details:

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

Acetamide, N-[3-[[1-[4-(diethylamino)phenyl]octahydro-4a-hydroxy-2(1H)-isoquinolinyl]carbonyl]phenyl]- [ACD/Index Name]
N-[3-({1-[4-(Diethylamino)phenyl]-4a-hydroxyoctahydro-2(1H)-isochinolinyl}carbonyl)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[3-({1-[4-(Diéthylamino)phényl]-4a-hydroxyoctahydro-2(1H)-isoquinoléinyl}carbonyl)phényl]acétamide [French] [ACD/IUPAC Name]
N-[3-({1-[4-(Diethylamino)phenyl]-4a-hydroxyoctahydro-2(1H)-isoquinolinyl}carbonyl)phenyl]acetamide [ACD/IUPAC Name]
N-(3-{[1-[4-(diethylamino)phenyl]-4a-hydroxyoctahydro-2(1H)-isoquinolinyl]carbonyl}phenyl)acetamide
N-[3-({2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl}carbonyl)phenyl]acetamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 697.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.3±3.0 kJ/mol
Flash Point: 375.7±31.5 °C
Index of Refraction: 1.624
Molar Refractivity: 136.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 17.52
ACD/KOC (pH 5.5): 95.96
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 437.24
ACD/KOC (pH 7.4): 2395.25
Polar Surface Area: 73 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 386.5±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.71E-018  (Modified Grain method)
    Subcooled liquid VP: 3.41E-015 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):  0.6289
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1884 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.569E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -16.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5579
   Biowin2 (Non-Linear Model)     :   0.1054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5993  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1483  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1442
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3065
 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):  4.55E-013 Pa (3.41E-015 mm Hg)
  Log Koa (Koawin est  ): 19.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6E+006 
       Octanol/air (Koa) model:  1.88E+007 
   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 = 253.1593 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 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    :  3.285E+004
      Log Koc:  4.517 

 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 = 2.265 (BCF = 184.1)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.578E+014  hours   (2.324E+013 days)
    Half-Life from Model Lake : 6.085E+015  hours   (2.536E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.00171         1.01         1000       
   Water     4.62            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.33            3.89e+004    0          
     Persistence Time: 7.07e+003 hr

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