ChemSpider 2D Image | Moxazocine | C18H25NO2

Moxazocine

  • Molecular FormulaC18H25NO2
  • Average mass287.397 Da
  • Monoisotopic mass287.188538 Da
  • ChemSpider ID16737008
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(-)-(2R,6S,11R)-3-(Cyclopropylmethyl)-1,2,3,4,5,6-hexahydro-11-methoxy-5-methyl-2,6-methano-3-benzazocin-8-ol
(1S,9R,13S)-10-(Cyclopropylmethyl)-13-methoxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol [ACD/IUPAC Name]
(1S,9R,13S)-10-(Cyclopropylmethyl)-13-methoxy-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol [German] [ACD/IUPAC Name]
(1S,9R,13S)-10-(Cyclopropylméthyl)-13-méthoxy-1-méthyl-10-azatricyclo[7.3.1.02,7]tridéca-2,4,6-trién-4-ol [French] [ACD/IUPAC Name]
(2R-(2a,6a,11R*))-3-(Cyclopropyl-methyl)-1,2,3,4,5,6-hexahydro-11-methoxy-6-methyl-2,6-methano-3-benzazocin-8-ol
2,6-Methano-3-benzazocin-8-ol, 3-(cyclopropylmethyl)-1,2,3,4,5,6-hexahydro-11-methoxy-6-methyl-, (2R,6S,11S)- [ACD/Index Name]
58239-89-7 [RN]
levo-BL 4566
Moxazocine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 416.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 205.4±28.7 °C
Index of Refraction: 1.605
Molar Refractivity: 83.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.22
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 17.16
ACD/KOC (pH 7.4): 162.98
Polar Surface Area: 33 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 241.8±5.0 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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-007  (Modified Grain method)
    Subcooled liquid VP: 4.7E-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):  939.3
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  955.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.857E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -9.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0446
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0700  (months      )
   Biowin4 (Primary Survey Model) :   2.9531  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0410
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6525
 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):  0.000627 Pa (4.7E-006 mm Hg)
  Log Koa (Koawin est  ): 13.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00479 
       Octanol/air (Koa) model:  4.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.147 
       Mackay model           :  0.277 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.8490 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.212 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.315E+004
      Log Koc:  4.364 

 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 = 1.804 (BCF = 63.71)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.019E+008  hours   (1.674E+007 days)
    Half-Life from Model Lake : 4.384E+009  hours   (1.827E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       1.47e-005       1.14         1000       
   Water     9.78            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.449           1.3e+004     0          
     Persistence Time: 2.77e+003 hr




                    

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