ChemSpider 2D Image | Methyl 11,17-dimethoxy-18-(tetrahydro-2H-pyran-2-yloxy)yohimban-16-carboxylate | C28H38N2O6

Methyl 11,17-dimethoxy-18-(tetrahydro-2H-pyran-2-yloxy)yohimban-16-carboxylate

  • Molecular FormulaC28H38N2O6
  • Average mass498.611 Da
  • Monoisotopic mass498.272980 Da
  • ChemSpider ID89477

More details:






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

11,17-Diméthoxy-18-(tétrahydro-2H-pyran-2-yloxy)yohimban-16-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 11,17-dimethoxy-18-(tetrahydro-2H-pyran-2-yloxy)yohimban-16-carboxylate [ACD/IUPAC Name]
Methyl-11,17-dimethoxy-18-(tetrahydro-2H-pyran-2-yloxy)johimban-16-carboxylat [German] [ACD/IUPAC Name]
Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-[(tetrahydro-2H-pyran-2-yl)oxy]-, methyl ester [ACD/Index Name]
3β, 20α-Yohimban-16β-carboxylic acid, 11α, 17α-dimethoxy-18β-(tetrahydro-2-pyranyloxy)-, methyl ester
3β, 20α-Yohimban-16β-carboxylic acid, 18β-[ (tetrahydro-2H-pyran-2-yl)oxy]-11,17α-dimethoxy-, methyl ester
3β,20α-Yohimban-16β-carboxylic acid, 11, 17α-dimethoxy-18β-[(tetrahydro-2H-pyran-2-yl)oxy]-, methyl ester
3-β,20-α-Yohimban-16-β-carboxylic acid, 11-α,17-α-dimethoxy-18-β-(tetrahydro-2-pyranyloxy)-, methyl ester
3β,20α-Yohimban-16β-carboxylic acid, 18β-((tetrahydro-2H-pyran-2-yl)oxy)-11,17α-dimethoxy-, methyl ester (8CI)
3β,20α-Yohimban-16β-carboxylic acid, 18β-[(tetrahydro-2H-pyran-2-yl)oxy]-11,17α-dimethoxy-, methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 169861 [DBID]
NSC169861 [DBID]
SU 7064 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 638.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 340.2±31.5 °C
Index of Refraction: 1.609
Molar Refractivity: 135.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 2.31
ACD/KOC (pH 5.5): 17.66
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 93.73
ACD/KOC (pH 7.4): 718.13
Polar Surface Area: 82 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 56.0±5.0 dyne/cm
Molar Volume: 390.6±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-013  (Modified Grain method)
    Subcooled liquid VP: 9.28E-011 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):  17.55
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7378 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 :   4.90E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.002E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -17.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3764
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8237  (months      )
   Biowin4 (Primary Survey Model) :   3.0487  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1198
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9978
 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):  1.24E-008 Pa (9.28E-011 mm Hg)
  Log Koa (Koawin est  ): 20.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  242 
       Octanol/air (Koa) model:  1.47E+008 
   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 = 321.9370 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.921 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7359
      Log Koc:  3.867 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.212E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.813  years  
  Kb Half-Life at pH 7:      18.126  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.669 (BCF = 46.67)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.668E+016  hours   (1.112E+015 days)
    Half-Life from Model Lake : 2.911E+017  hours   (1.213E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       4.15e-009       0.797        1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.314           1.3e+004     0          
     Persistence Time: 2.71e+003 hr




                    

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