ChemSpider 2D Image | 2545 | C24H32N2O5

2545

  • Molecular FormulaC24H32N2O5
  • Average mass428.521 Da
  • Monoisotopic mass428.231110 Da
  • ChemSpider ID59636
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(3b,16b,17a,18a,20a)-11,17,18-Trimethoxyyohimban-16-carboxylic Acid Methyl Ester
(3β,16β,17α,18α,20α)-11,17,18-Triméthoxyyohimban-16-carboxylate de méthyle [French] [ACD/IUPAC Name]
11,17a,18a-Trimethoxy-3b,20a-yohimban-16b-carboxylic Acid Methyl Ester
1178-28-5 [RN]
1178-29-6 [RN]
18-Epi-O-methylreserpic Acid Methyl Ester
2545
Avicalm
Methyl (3β,16β,17α,18α,20α)-11,17,18-trimethoxyyohimban-16-carboxylate [ACD/IUPAC Name]
Methyl 11,17α,18α-trimethoxy-3β,20α-yohimban-16β-carboxylat
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SU 9064 [DBID]
AIDS156131 [DBID]
AIDS-156131 [DBID]
NSC 169862 [DBID]
NSC169862 (HYDROCHLORIDE) [DBID]
Su-9064 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 566.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 296.4±30.1 °C
Index of Refraction: 1.608
Molar Refractivity: 117.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 1.28
ACD/KOC (pH 5.5): 11.24
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 54.15
ACD/KOC (pH 7.4): 476.16
Polar Surface Area: 73 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 338.5±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-011  (Modified Grain method)
    Subcooled liquid VP: 4.78E-009 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):  366.9
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.367 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 :   6.43E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.056E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -15.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0043
   Biowin2 (Non-Linear Model)     :   0.0052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9873  (months      )
   Biowin4 (Primary Survey Model) :   3.1595  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0037
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3795
 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):  6.37E-007 Pa (4.78E-009 mm Hg)
  Log Koa (Koawin est  ): 17.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.71 
       Octanol/air (Koa) model:  1.05E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 300.1783 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.655 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6201
      Log Koc:  3.792 

 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 = 0.879 (BCF = 7.576)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.885E+014  hours   (7.854E+012 days)
    Half-Life from Model Lake : 2.056E+015  hours   (8.568E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       1.26e-008       0.855        1000       
   Water     22.1            1.44e+003    1000       
   Soil      77.8            2.88e+003    1000       
   Sediment  0.0928          1.3e+004     0          
     Persistence Time: 1.94e+003 hr




                    

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