ChemSpider 2D Image | Cogazocine | C21H31NO

Cogazocine

  • Molecular FormulaC21H31NO
  • Average mass313.477 Da
  • Monoisotopic mass313.240570 Da
  • ChemSpider ID171872

More details:

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

10-(Cyclobutylmethyl)-1-ethyl-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol [ACD/IUPAC Name]
10-(Cyclobutylmethyl)-1-ethyl-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol [German] [ACD/IUPAC Name]
10-(Cyclobutylméthyl)-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-(cyclobutylmethyl)-6-ethyl-1,2,3,4,5,6-hexahydro-11,11-dimethyl- [ACD/Index Name]
3-(Cyclobutylmethyl)-6-ethyl-1,2,3,4,5,6-hexahydro-11,11-dimethyl-2,6-methano-3-benzazocin-8-ol
57653-29-9 [RN]
Cogazocine [INN] [Wiki]
Cogazocine [INN]
cogazocina
cogazocinum
More...

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

4022 [DBID]
6GKB767I3M [DBID]
UNII:6GKB767I3M [DBID]
UNII-6GKB767I3M [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: 430.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 193.4±27.4 °C
Index of Refraction: 1.560
Molar Refractivity: 95.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 1.85
ACD/KOC (pH 5.5): 7.55
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 28.95
ACD/KOC (pH 7.4): 118.17
Polar Surface Area: 23 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 295.3±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-009  (Modified Grain method)
    Subcooled liquid VP: 7.11E-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):  0.1639
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19388 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 :   3.37E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.965E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -5.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1839
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9873  (months      )
   Biowin4 (Primary Survey Model) :   2.9300  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2529
   Biowin6 (MITI Non-Linear Model):   0.0323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8230
 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):  9.48E-006 Pa (7.11E-008 mm Hg)
  Log Koa (Koawin est  ): 11.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.316 
       Octanol/air (Koa) model:  0.0743 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.856 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 337.9641 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.787 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): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.243E+004
      Log Koc:  4.351 

 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 = 3.624 (BCF = 4204)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.076E+004  hours   (1282 days)
    Half-Life from Model Lake : 3.357E+005  hours   (1.399E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       0.0105          0.721        1000       
   Water     4.68            1.44e+003    1000       
   Soil      45.2            2.88e+003    1000       
   Sediment  50.1            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

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