ChemSpider 2D Image | (1R,9R,13R)-1,13-Dimethyl-10-[(2-methyl-3-furyl)methyl]-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-4-ol | C20H25NO2

(1R,9R,13R)-1,13-Dimethyl-10-[(2-methyl-3-furyl)methyl]-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol

  • Molecular FormulaC20H25NO2
  • Average mass311.418 Da
  • Monoisotopic mass311.188538 Da
  • ChemSpider ID142984

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,9R,13R)-1,13-Dimethyl-10-[(2-methyl-3-furyl)methyl]-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol [ACD/IUPAC Name]
(1R,9R,13R)-1,13-Dimethyl-10-[(2-methyl-3-furyl)methyl]-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol [German] [ACD/IUPAC Name]
(1R,9R,13R)-1,13-Diméthyl-10-[(2-méthyl-3-furyl)méthyl]-10-azatricyclo[7.3.1.02,7]tridéca-2,4,6-trién-4-ol [French] [ACD/IUPAC Name]
2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-[(2-methyl-3-furanyl)methyl]-, (2R,6R,11R)- [ACD/Index Name]
(2R,6R,11R)-6,11-DIMETHYL-3-[(2-METHYLFURAN-3-YL)METHYL]-1,2,3,4,5,6-HEXAHYDRO-2,6-METHANO-3-BENZAZOCIN-8-OL
2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-((2-methyl-3-furanyl)methyl)-, (2-α,6-α,11R*)-(±)-
59203-74-6 [RN]
α-5,9-Dimethyl-2-(2-methyl-3-furylmethyl)-2'-hydroxy-6,7-benzomorphan

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

Mr 1268 [DBID]
NIH 8735 [DBID]
UM 909 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 431.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 214.6±28.7 °C
Index of Refraction: 1.586
Molar Refractivity: 91.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 1.45
ACD/KOC (pH 5.5): 8.60
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 71.64
ACD/KOC (pH 7.4): 426.40
Polar Surface Area: 37 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 272.1±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-009  (Modified Grain method)
    Subcooled liquid VP: 3.83E-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):  1.461
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0155 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.917E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -7.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4235
   Biowin2 (Non-Linear Model)     :   0.0250
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1292  (months      )
   Biowin4 (Primary Survey Model) :   3.0179  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0352
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6711
 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):  5.11E-006 Pa (3.83E-008 mm Hg)
  Log Koa (Koawin est  ): 11.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.587 
       Octanol/air (Koa) model:  0.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 458.8893 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.782 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.947500 E-17 cm3/molecule-sec
      Half-Life =     0.588 Days (at 7E11 mol/cm3)
      Half-Life =     14.123 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.272E+004
      Log Koc:  4.356 

 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 = 2.778 (BCF = 599.8)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.332E+005  hours   (3.472E+004 days)
    Half-Life from Model Lake :  9.09E+006  hours   (3.788E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.0125          0.538        1000       
   Water     11.3            1.44e+003    1000       
   Soil      76.9            2.88e+003    1000       
   Sediment  11.7            1.3e+004     0          
     Persistence Time: 1.91e+003 hr

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