ChemSpider 2D Image | Veratramine | C27H39NO2

Veratramine

  • Molecular FormulaC27H39NO2
  • Average mass409.604 Da
  • Monoisotopic mass409.298065 Da
  • ChemSpider ID5845
  • defined stereocentres - 8 of 8 defined stereocentres


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

(3b,23b)-14,15,16,17-Tetradehydroveratraman-3,23-diol
(3β,23R)-14,15,16,17-Tetradehydroveratraman-3,23-diol [ACD/IUPAC Name]
(3β,23R)-14,15,16,17-Tétradéhydrovératraman-3,23-diol [French] [ACD/IUPAC Name]
(3β,23R)-14,15,16,17-Tetradehydroveratrumaman-3,23-diol [German] [ACD/IUPAC Name]
3-Piperidinol, 5-methyl-2-[(1S)-1-[(3S,6aR,11aS,11bR)-2,3,4,6,6a,11,11a,11b-octahydro-3-hydroxy-10,11b-dimethyl-1H-benzo[a]fluoren-9-yl]ethyl]-, (2S,3R,5S)- [ACD/Index Name]
60-70-8 [RN]
RK363YG315
Veratraman-3,23-diol, 14,15,16,17-tetradehydro-, (3β,23β)-
Veratramine [Wiki]
(2S,3R,5S)-2-((S)-1-((3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-2,3,4,6,6a,11,11a,11b-octahydro-1H-benzo[a]fluoren-9-yl)ethyl)-5-methylpiperidin-3-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

. [DBID]
BRN 0055515 [DBID]
C10829 [DBID]
CHEBI:9951 [DBID]
HSDB 3545 [DBID]
NSC 17821 [DBID]
NSC 23880 [DBID]
NSC17821 [DBID]
NSC23880 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 565.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 86.2±20.7 °C
Index of Refraction: 1.601
Molar Refractivity: 122.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 5.21
ACD/KOC (pH 5.5): 15.54
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 58.91
ACD/KOC (pH 7.4): 175.62
Polar Surface Area: 52 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 50.6±5.0 dyne/cm
Molar Volume: 356.2±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.79E-014  (Modified Grain method)
    MP  (exp database):  206 deg C
    Subcooled liquid VP: 6.43E-012 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):  0.3785
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5769 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.81E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.109E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -9.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0586
   Biowin2 (Non-Linear Model)     :   0.7545
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1268  (months      )
   Biowin4 (Primary Survey Model) :   3.1314  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0874
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7375
 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):  8.57E-010 Pa (6.43E-012 mm Hg)
  Log Koa (Koawin est  ): 15.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.5E+003 
       Octanol/air (Koa) model:  333 
   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 = 243.8301 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.526 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  8.618E+004
      Log Koc:  4.935 

 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 = 3.679 (BCF = 4771)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  8.81E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.345E+008  hours   (5.604E+006 days)
    Half-Life from Model Lake : 1.467E+009  hours   (6.114E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       0.0114          0.821        1000       
   Water     4.3             1.44e+003    1000       
   Soil      43.6            2.88e+003    1000       
   Sediment  52.1            1.3e+004     0          
     Persistence Time: 3.28e+003 hr




                    

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