ChemSpider 2D Image | (2R,6R,11R)-3-benzyl-6,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocine | C21H25N

(2R,6R,11R)-3-benzyl-6,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocine

  • Molecular FormulaC21H25N
  • Average mass291.430 Da
  • Monoisotopic mass291.198700 Da
  • ChemSpider ID2301383

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,9R,13R)-10-Benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien [German] [ACD/IUPAC Name]
(1R,9R,13R)-10-Benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene [ACD/IUPAC Name]
(1R,9R,13R)-10-Benzyl-1,13-diméthyl-10-azatricyclo[7.3.1.02,7]tridéca-2,4,6-triène [French] [ACD/IUPAC Name]
(2R,6R,11R)-3-benzyl-6,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocine
2,6-Methano-3-benzazocine, 1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-(phenylmethyl)-, (2R,6R,11R)- [ACD/Index Name]
(2R,6R,11R)-3-Benzyl-6,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocine
147384-62-1 [RN]
CHEMBL141070
Deoxy-N-benzylnormetazocine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 393.8±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 171.8±21.7 °C
Index of Refraction: 1.588
Molar Refractivity: 92.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 7.98
ACD/KOC (pH 5.5): 24.98
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 314.03
ACD/KOC (pH 7.4): 982.75
Polar Surface Area: 3 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 274.6±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-006  (Modified Grain method)
    Subcooled liquid VP: 2.01E-005 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):  3.367
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16943 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.435E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -5.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4024
   Biowin2 (Non-Linear Model)     :   0.0630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0354  (months      )
   Biowin4 (Primary Survey Model) :   2.9222  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1444
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6631
 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):  0.00268 Pa (2.01E-005 mm Hg)
  Log Koa (Koawin est  ): 10.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00112 
       Octanol/air (Koa) model:  0.00731 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0389 
       Mackay model           :  0.0822 
       Octanol/air (Koa) model:  0.369 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.1550 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.994 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0605 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.529E+005
      Log Koc:  5.931 

 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 = 3.465 (BCF = 2919)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4739  hours   (197.4 days)
    Half-Life from Model Lake : 5.184E+004  hours   (2160 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       0.0321          1.99         1000       
   Water     5.96            1.44e+003    1000       
   Soil      51.1            2.88e+003    1000       
   Sediment  42.9            1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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