ChemSpider 2D Image | 3-(Cyclobutylmethyl)-6-ethyl-1,2,3,4,5,6-hexahydro-11,11-dimethyl-2,6-methano-3-benzazocin-8-yl 2-hydroxypropanoate | C24H35NO3

3-(Cyclobutylmethyl)-6-ethyl-1,2,3,4,5,6-hexahydro-11,11-dimethyl-2,6-methano-3-benzazocin-8-yl 2-hydroxypropanoate

  • Molecular FormulaC24H35NO3
  • Average mass385.540 Da
  • Monoisotopic mass385.261688 Da
  • ChemSpider ID151444

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-yl 2-hydroxypropanoate [ACD/IUPAC Name]
10-(Cyclobutylmethyl)-1-ethyl-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-yl-2-hydroxypropanoat [German] [ACD/IUPAC Name]
2-Hydroxypropanoate de 10-(cyclobutylméthyl)-1-éthyl-13,13-diméthyl-10-azatricyclo[7.3.1.02,7]tridéca-2,4,6-trién-4-yle [French] [ACD/IUPAC Name]
3-(Cyclobutylmethyl)-6-ethyl-1,2,3,4,5,6-hexahydro-11,11-dimethyl-2,6-methano-3-benzazocin-8-yl 2-hydroxypropanoate
Propanoic acid, 2-hydroxy-, 3-(cyclobutylmethyl)-6-ethyl-1,2,3,4,5,6-hexahydro-11,11-dimethyl-2,6-methano-3-benzazocin-8-yl ester [ACD/Index Name]
2-Cyclobutylmethyl-5-ethyl-2'-hydroxy-9,9-dimethyl-6,7-benzomorphan lactate
3-(Cyclobutylmethyl)-6-ethyl-1,2,3,4,5,6-hexahydro-11,11-dimethyl-2,6-methano-3-benzazocin-8-ol lactic acid ester
76283-00-6 [RN]
Apptm-gnrh
COGAZOCINE LACTATE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 497.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 254.6±28.7 °C
Index of Refraction: 1.549
Molar Refractivity: 111.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 4.14
ACD/KOC (pH 5.5): 14.18
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 108.48
ACD/KOC (pH 7.4): 371.84
Polar Surface Area: 50 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 348.9±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-011  (Modified Grain method)
    Subcooled liquid VP: 4.07E-009 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):  1.863
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0652 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.961E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -4.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3238
   Biowin2 (Non-Linear Model)     :   0.0503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9683  (months      )
   Biowin4 (Primary Survey Model) :   3.0550  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3320
   Biowin6 (MITI Non-Linear Model):   0.0426
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8965
 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):  5.43E-007 Pa (4.07E-009 mm Hg)
  Log Koa (Koawin est  ): 9.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.53 
       Octanol/air (Koa) model:  0.00148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 340.2363 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.635 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.85E+004
      Log Koc:  4.267 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.449E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.535  days   
  Kb Half-Life at pH 7:      55.345  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.189 (BCF = 1544)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2534  hours   (105.6 days)
    Half-Life from Model Lake : 2.781E+004  hours   (1159 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.0146          0.716        1000       
   Water     8.5             1.44e+003    1000       
   Soil      62.6            2.88e+003    1000       
   Sediment  28.9            1.3e+004     0          
     Persistence Time: 2.27e+003 hr




                    

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