ChemSpider 2D Image | Norbuprenorphine | C25H35NO4

Norbuprenorphine

  • Molecular FormulaC25H35NO4
  • Average mass413.550 Da
  • Monoisotopic mass413.256622 Da
  • ChemSpider ID102911

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,2S,6R,14R,15R,16R)-16-[(2S)-2-Hydroxy-3,3-dimethyl-2-butanyl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol [German] [ACD/IUPAC Name]
(1S,2S,6R,14R,15R,16R)-16-[(2S)-2-Hydroxy-3,3-dimethyl-2-butanyl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol [ACD/IUPAC Name]
(1S,2S,6R,14R,15R,16R)-16-[(2S)-2-Hydroxy-3,3-diméthyl-2-butanyl]-15-méthoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trién-11-ol [French] [ACD/IUPAC Name]
(5α,6β,14β,18R)-18-[(2S)-2-Hydroxy-3,3-dimethyl-2-butanyl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol [ACD/IUPAC Name]
(5α,6β,14β,18R)-18-[(2S)-2-Hydroxy-3,3-dimethyl-2-butanyl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol [German] [ACD/IUPAC Name]
(5α,6β,14β,18R)-18-[(2S)-2-Hydroxy-3,3-diméthyl-2-butanyl]-6-méthoxy-18,19-dihydro-4,5-époxy-6,14-éthénomorphinane-3-ol [French] [ACD/IUPAC Name]
4a,7-Ethano-4,12-methano-4aH-benzofuro[3,2-e]isoquinoline-6-methanol, α-(1,1-dimethylethyl)-1,2,3,4,5,6,7,7a-octahydro-9-hydroxy-7-methoxy-α-methyl-, (αS,4R,4aS,6R,7R,7aR,12bS)- [ACD/Index Name]
6,14-Ethenomorphinan-3-ol, 4,5-epoxy-18,19-dihydro-18-[(1S)-1-hydroxy-1,2,2-trimethylpropyl]-6-methoxy-, (5α,6β,14β,18R)- [ACD/Index Name]
78715-23-8 [RN]
7E53B4O073
More...

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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 562.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 294.1±30.1 °C
Index of Refraction: 1.628
Molar Refractivity: 114.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.64
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 2.06
ACD/KOC (pH 7.4): 14.81
Polar Surface Area: 71 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 323.2±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-012  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  32.12
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  165.64 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 :   3.44E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.083E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -15.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2601
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1638  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5657  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2129
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8485
 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):  3.05E-008 Pa (2.29E-010 mm Hg)
  Log Koa (Koawin est  ): 19.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  98.3 
       Octanol/air (Koa) model:  4.39E+006 
   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 = 254.2368 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.505 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.624E+004
      Log Koc:  4.419 

 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 = 1.917 (BCF = 82.69)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.461E+014  hours   (1.442E+013 days)
    Half-Life from Model Lake : 3.776E+015  hours   (1.573E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       3.4e-008        1.01         1000       
   Water     5.07            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.417           3.89e+004    0          
     Persistence Time: 7.42e+003 hr

Click to predict properties on the Chemicalize site


Advertisement