ChemSpider 2D Image | (4aR,5R,6R,7S,8aR)-1-Methyl-5,7-diphenyl-6-(3,4,5,6-tetrahydro-2-pyridinyl)decahydroquinoline | C27H34N2

(4aR,5R,6R,7S,8aR)-1-Methyl-5,7-diphenyl-6-(3,4,5,6-tetrahydro-2-pyridinyl)decahydroquinoline

  • Molecular FormulaC27H34N2
  • Average mass386.572 Da
  • Monoisotopic mass386.272186 Da
  • ChemSpider ID10088462
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(4aR,5R,6R,7S,8aR)-1-Methyl-5,7-diphenyl-6-(3,4,5,6-tetrahydro-2-pyridinyl)decahydrochinolin [German] [ACD/IUPAC Name]
(4aR,5R,6R,7S,8aR)-1-Méthyl-5,7-diphényl-6-(3,4,5,6-tétrahydro-2-pyridinyl)décahydroquinoléine [French] [ACD/IUPAC Name]
(4aR,5R,6R,7S,8aR)-1-Methyl-5,7-diphenyl-6-(3,4,5,6-tetrahydro-2-pyridinyl)decahydroquinoline [ACD/IUPAC Name]
Quinoline, decahydro-1-methyl-5,7-diphenyl-6-(3,4,5,6-tetrahydro-2-pyridinyl)-, (4aR,5R,6R,7S,8aR)- [ACD/Index Name]
(4AR,5R,6R,7S,8AR)-1-METHYL-5,7-DIPHENYL-6-(2,3,4,5-TETRAHYDROPYRIDIN-6-YL)-3,4,4A,5,6,7,8,8A-OCTAHYDRO-2H-QUINOLINE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 522.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 269.8±30.1 °C
Index of Refraction: 1.633
Molar Refractivity: 121.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.08
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 3.23
ACD/KOC (pH 5.5): 5.61
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 70.13
ACD/KOC (pH 7.4): 121.80
Polar Surface Area: 16 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 43.2±7.0 dyne/cm
Molar Volume: 339.0±7.0 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) =  8.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.34E-010  (Modified Grain method)
    Subcooled liquid VP: 6.76E-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):  0.0001052
       log Kow used: 8.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00050123 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.033E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.84  (KowWin est)
  Log Kaw used:  -5.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7238
   Biowin2 (Non-Linear Model)     :   0.5122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9844  (months      )
   Biowin4 (Primary Survey Model) :   2.8747  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2646
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8408
 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):  9.01E-006 Pa (6.76E-008 mm Hg)
  Log Koa (Koawin est  ): 14.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.333 
       Octanol/air (Koa) model:  137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.2138 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.386E+007
      Log Koc:  7.868 

 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 = 2.293 (BCF = 196.5)
       log Kow used: 8.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.799E+004  hours   (1583 days)
    Half-Life from Model Lake : 4.146E+005  hours   (1.728E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0168          1.87         1000       
   Water     1.37            1.44e+003    1000       
   Soil      30.9            2.88e+003    1000       
   Sediment  67.7            1.3e+004     0          
     Persistence Time: 4.8e+003 hr




                    

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