ChemSpider 2D Image | quadazocine | C25H37NO2

quadazocine

  • Molecular FormulaC25H37NO2
  • Average mass383.567 Da
  • Monoisotopic mass383.282440 Da
  • ChemSpider ID102983
  • defined stereocentres - 2 of 3 defined stereocentres


More details:






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

(2a,6a,11S*)-1-Cyclopentyl-5-(1,2,3,4,5,6-hexahydro-8-hydroxy-3,6,11-trimethyl-2,6-methano-3-benzazocin-11-yl)-3-pentanone
1-Cyclopentyl-5-[(1S,9R)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]-3-pentanon [German] [ACD/IUPAC Name]
1-Cyclopentyl-5-[(1S,9R)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]-3-pentanone [ACD/IUPAC Name]
1-Cyclopentyl-5-[(1S,9R)-4-hydroxy-1,10,13-triméthyl-10-azatricyclo[7.3.1.02,7]tridéca-2,4,6-trién-13-yl]-3-pentanone [French] [ACD/IUPAC Name]
1-Cyclopentyl-5-[(1S,9R,13S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]pentan-3-one
3-Pentanone, 1-cyclopentyl-5-[(2R,6S)-1,2,3,4,5,6-hexahydro-8-hydroxy-3,6,11-trimethyl-2,6-methano-3-benzazocin-11-yl]- [ACD/Index Name]
69924-29-4 [RN]
71276-44-3 [RN]
quadazocine
(-)-quadazocine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Win 44441 [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: 514.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 264.8±30.1 °C
Index of Refraction: 1.542
Molar Refractivity: 114.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 4.12
ACD/KOC (pH 5.5): 13.85
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 91.19
ACD/KOC (pH 7.4): 306.21
Polar Surface Area: 41 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 362.1±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96E-012  (Modified Grain method)
    Subcooled liquid VP: 5.63E-010 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):  0.07326
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10641 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 :   3.99E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.795E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -8.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1574
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8100  (months      )
   Biowin4 (Primary Survey Model) :   2.8067  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2807
   Biowin6 (MITI Non-Linear Model):   0.0295
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2829
 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):  7.51E-008 Pa (5.63E-010 mm Hg)
  Log Koa (Koawin est  ): 14.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40 
       Octanol/air (Koa) model:  50.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 341.6429 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.541 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
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.268E+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 = 3.558 (BCF = 3614)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.874E+007  hours   (1.197E+006 days)
    Half-Life from Model Lake : 3.135E+008  hours   (1.306E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.0106          0.713        1000       
   Water     5.16            1.44e+003    1000       
   Soil      48              2.88e+003    1000       
   Sediment  46.8            1.3e+004     0          
     Persistence Time: 3.03e+003 hr




                    

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