ChemSpider 2D Image | Gemazocine | C20H29NO

Gemazocine

  • Molecular FormulaC20H29NO
  • Average mass299.450 Da
  • Monoisotopic mass299.224915 Da
  • ChemSpider ID189916

More details:






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

10-(Cyclopropylmethyl)-1-ethyl-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol [ACD/IUPAC Name]
10-(Cyclopropylmethyl)-1-ethyl-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol [German] [ACD/IUPAC Name]
10-(Cyclopropylméthyl)-1-éthyl-13,13-diméthyl-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, 3-(cyclopropylmethyl)-6-ethyl-1,2,3,4,5,6-hexahydro-11,11-dimethyl- [ACD/Index Name]
3-(Cyclopropylmethyl)-6-ethyl-1,2,3,4,5,6-hexahydro-11,11-dimethyl-2,6-methano-3-benzazocin-8-ol
3-(Cyclopropylmethyl)-6-ethyl-11,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol
54063-47-7 [RN]
Gemazocine [INN]
Gemozocinum
V1A2S0LB62

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

Density: 1.1±0.1 g/cm3
Boiling Point: 415.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 187.4±27.4 °C
Index of Refraction: 1.568
Molar Refractivity: 90.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.05
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 10.95
ACD/KOC (pH 7.4): 56.60
Polar Surface Area: 23 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 277.6±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.81E-009  (Modified Grain method)
    Subcooled liquid VP: 1.68E-007 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):  0.5203
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39673 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 :   2.54E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.157E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -5.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1906
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0183  (months      )
   Biowin4 (Primary Survey Model) :   2.9503  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2749
   Biowin6 (MITI Non-Linear Model):   0.0380
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7029
 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):  2.24E-005 Pa (1.68E-007 mm Hg)
  Log Koa (Koawin est  ): 11.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  0.0312 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.829 
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  0.714 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 335.8951 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.927 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): 0.872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.216E+004
      Log Koc:  4.085 

 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 = 3.246 (BCF = 1760)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.989E+004  hours   (1662 days)
    Half-Life from Model Lake : 4.353E+005  hours   (1.814E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.014           0.725        1000       
   Water     7.98            1.44e+003    1000       
   Soil      60.5            2.88e+003    1000       
   Sediment  31.6            1.3e+004     0          
     Persistence Time: 2.37e+003 hr




                    

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