ChemSpider 2D Image | EPTAZOCINE | C15H21NO

EPTAZOCINE

  • Molecular FormulaC15H21NO
  • Average mass231.333 Da
  • Monoisotopic mass231.162308 Da
  • ChemSpider ID2305268
  • defined stereocentres - 2 of 2 defined stereocentres


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

(-)-(1S,6S)-2,3,4,5,6,7-Hexahydro-1,4-dimethyl-1,6-methano-1H-4-benzazonin-10-ol
(1S,6S)-1,4-dimethyl-2,3,4,5,6,7-hexahydro-1H-1,6-methano-4-benzazonin-10-ol
(1S,9S)-1,11-Dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2,4,6-trien-4-ol [ACD/IUPAC Name]
(1S,9S)-1,11-Dimethyl-11-azatricyclo[7.4.1.02,7]tetradeca-2,4,6-trien-4-ol [German] [ACD/IUPAC Name]
(1S,9S)-1,11-Diméthyl-11-azatricyclo[7.4.1.02,7]tétradéca-2,4,6-trién-4-ol [French] [ACD/IUPAC Name]
1,6-Methano-1H-4-benzazonin-10-ol, 2,3,4,5,6,7-hexahydro-1,4-dimethyl-, (1S,6S)- [ACD/Index Name]
5043
72522-13-5 [RN]
EPTAZOCINE [INN]
Sedapain [Trade name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2208ZLI77S [DBID]
ST 2121 [DBID]
UNII:2208ZLI77S [DBID]
UNII-2208ZLI77S [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 353.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 166.3±26.5 °C
Index of Refraction: 1.570
Molar Refractivity: 69.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 1.17
ACD/KOC (pH 7.4): 10.79
Polar Surface Area: 23 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 212.5±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-007  (Modified Grain method)
    Subcooled liquid VP: 4.57E-006 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):  87.8
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.182 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 :   1.39E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.612E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -6.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4070
   Biowin2 (Non-Linear Model)     :   0.0429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3810  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2020  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2983
   Biowin6 (MITI Non-Linear Model):   0.0823
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3806
 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):  0.000609 Pa (4.57E-006 mm Hg)
  Log Koa (Koawin est  ): 9.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00492 
       Octanol/air (Koa) model:  0.000403 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.151 
       Mackay model           :  0.283 
       Octanol/air (Koa) model:  0.0312 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 313.2751 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.583 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): 0.217 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  636
      Log Koc:  2.803 

 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 = 1.584 (BCF = 38.33)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.407E+004  hours   (2669 days)
    Half-Life from Model Lake :  6.99E+005  hours   (2.913E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.0281          0.774        1000       
   Water     18.2            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.388           8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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