ChemSpider 2D Image | 2286 | C27H35NO5

2286

  • Molecular FormulaC27H35NO5
  • Average mass453.570 Da
  • Monoisotopic mass453.251526 Da
  • ChemSpider ID16736130
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(5α,7α)-7-[(2R)-2-Hydroxy-2-pentanyl]-6-methoxy-17-methyl-4,5-epoxy-6,14-ethenomorphinan-3-yl acetate [ACD/IUPAC Name]
(5α,7α)-7-[(2R)-2-Hydroxy-2-pentanyl]-6-methoxy-17-methyl-4,5-epoxy-6,14-ethenomorphinan-3-yl-acetat [German] [ACD/IUPAC Name]
(5α,7α)-7-[(2R)-2-Hydroxypentan-2-yl]-6-methoxy-17-methyl-4,5-epoxy-6,14-ethenomorphinan-3-yl acetate
2286
25333-77-1 [RN]
2OGQ81529L
3-O-Acetyl-17-propylorvinol
3-O-Acetyl-7a-[1(R)-hydroxy-1-methylbutyl]-6,14-endo-ethenotetrahydrooripavine
6,14-Ethenomorphinan-3-ol, 4,5-epoxy-7-[(1R)-1-hydroxy-1-methylbutyl]-6-methoxy-17-methyl-, 3-acetate, (5α,7α)- [ACD/Index Name]
Acétate de (5α,7α)-7-[(2R)-2-hydroxy-2-pentanyl]-6-méthoxy-17-méthyl-4,5-époxy-6,14-éthénomorphinane-3-yle [French] [ACD/IUPAC Name]
More...

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

DEA No. 9319 [DBID]
BRN 4947728 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 571.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 299.3±30.1 °C
Index of Refraction: 1.623
Molar Refractivity: 124.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 1.08
ACD/KOC (pH 5.5): 7.10
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 54.04
ACD/KOC (pH 7.4): 356.79
Polar Surface Area: 68 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 56.8±5.0 dyne/cm
Molar Volume: 352.7±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-012  (Modified Grain method)
    Subcooled liquid VP: 1.57E-010 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):  8.451
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0721 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.61E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.083E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -13.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3965
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0899  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5179  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3157
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2383
 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):  2.09E-008 Pa (1.57E-010 mm Hg)
  Log Koa (Koawin est  ): 17.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  143 
       Octanol/air (Koa) model:  4.75E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 284.2559 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.092 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6994
      Log Koc:  3.845 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.833E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.753  days   
  Kb Half-Life at pH 7:     137.525  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.208 (BCF = 161.5)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  7.61E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.64E+012  hours   (6.835E+010 days)
    Half-Life from Model Lake : 1.789E+013  hours   (7.456E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       1.05e-005       0.898        1000       
   Water     4.31            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  1.02            3.89e+004    0          
     Persistence Time: 7.91e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form