ChemSpider 2D Image | 2-{1-[4-(Diethylamino)phenyl]-4a-hydroxyoctahydro-2(1H)-isoquinolinyl}-N-(4-methoxyphenyl)acetamide | C28H39N3O3

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

  • Molecular FormulaC28H39N3O3
  • Average mass465.628 Da
  • Monoisotopic mass465.299133 Da
  • ChemSpider ID3489221

More details:

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

2(1H)-Isoquinolineacetamide, 1-[4-(diethylamino)phenyl]octahydro-4a-hydroxy-N-(4-methoxyphenyl)- [ACD/Index Name]
2-{1-[4-(Diethylamino)phenyl]-4a-hydroxyoctahydro-2(1H)-isochinolinyl}-N-(4-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-{1-[4-(Diéthylamino)phényl]-4a-hydroxyoctahydro-2(1H)-isoquinoléinyl}-N-(4-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-{1-[4-(Diethylamino)phenyl]-4a-hydroxyoctahydro-2(1H)-isoquinolinyl}-N-(4-methoxyphenyl)acetamide [ACD/IUPAC Name]
1023830-45-6 [RN]
2-[1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
2-{1-[4-(diethylamino)phenyl]-4a-hydroxyoctahydroisoquinolin-2(1H)-yl}-N-(4-methoxyphenyl)acetamide
2-{2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl}-N-(4-methoxyphenyl)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: 672.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.7±3.0 kJ/mol
Flash Point: 360.2±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 137.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 33.60
ACD/KOC (pH 5.5): 153.51
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 854.71
ACD/KOC (pH 7.4): 3904.74
Polar Surface Area: 65 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 399.0±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-017  (Modified Grain method)
    Subcooled liquid VP: 2.87E-014 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):  0.094
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4074 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.813E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -16.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2735
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3361  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7290  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1171
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6094
 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):  3.83E-012 Pa (2.87E-014 mm Hg)
  Log Koa (Koawin est  ): 21.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84E+005 
       Octanol/air (Koa) model:  8.97E+008 
   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 = 335.7993 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.934 Min
   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    :  1.019E+005
      Log Koc:  5.008 

 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 = 2.998 (BCF = 994.7)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.994E+015  hours   (1.247E+014 days)
    Half-Life from Model Lake : 3.266E+016  hours   (1.361E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       3.7e-005        0.764        1000       
   Water     3.22            4.32e+003    1000       
   Soil      86.8            8.64e+003    1000       
   Sediment  9.95            3.89e+004    0          
     Persistence Time: 9e+003 hr

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