ChemSpider 2D Image | (+)-Lythrine | C26H29NO5

(+)-Lythrine

  • Molecular FormulaC26H29NO5
  • Average mass435.512 Da
  • Monoisotopic mass435.204559 Da
  • ChemSpider ID4945484

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(+)-Lythrine
(13Z)-2'-Hydroxy-4'',5''-dimethoxylythran-12-on [German] [ACD/IUPAC Name]
(13Z)-2'-Hydroxy-4'',5''-dimethoxylythran-12-one [ACD/IUPAC Name]
(13Z)-2'-Hydroxy-4'',5''-diméthoxylythran-12-one [French] [ACD/IUPAC Name]
18H-6,20-Methano-11,15-metheno-2H,6H-pyrido[1,2-b][6,2]benzoxaazacyclohexadecin-18-one, 1,3,4,20,21,21a-hexahydro-12-hydroxy-8,9-dimethoxy-, (6S,16Z,20S,21aS)- [ACD/Index Name]
5286-10-2 [RN]
Lythran-12-one, 2'-hydroxy-4'',5''-dimethoxy-
Lythrine
S16X2W9YAB
(4aS,6S,9Z,20S)-2,3,4,4a,5,6-hexahydro-14-hydroxy-17,18-20H-6,20-methano-11,15-metheno-1H,8H-benzo[g]pyrido[2,1-d][1,5]oxaazacyclohexadecin-8-one
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 655.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.0±3.0 kJ/mol
Flash Point: 350.2±31.5 °C
Index of Refraction: 1.644
Molar Refractivity: 120.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 10.29
ACD/KOC (pH 5.5): 54.07
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 329.58
ACD/KOC (pH 7.4): 1731.79
Polar Surface Area: 68 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 333.5±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-014  (Modified Grain method)
    Subcooled liquid VP: 5.31E-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):  10.32
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2043 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.941E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -15.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8888
   Biowin2 (Non-Linear Model)     :   0.9835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0623  (months      )
   Biowin4 (Primary Survey Model) :   3.3543  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3178
   Biowin6 (MITI Non-Linear Model):   0.0396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0216
 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):  7.08E-010 Pa (5.31E-012 mm Hg)
  Log Koa (Koawin est  ): 18.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.24E+003 
       Octanol/air (Koa) model:  4.25E+005 
   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 = 152.2826 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.843 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  8.57E+005
      Log Koc:  5.933 

 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 = 1.760 (BCF = 57.57)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.455E+013  hours   (2.273E+012 days)
    Half-Life from Model Lake : 5.951E+014  hours   (2.479E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       3.31e-005       1.49         1000       
   Water     9.93            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.403           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

Click to predict properties on the Chemicalize site


Advertisement