ChemSpider 2D Image | Peimisine | C27H41NO3

Peimisine

  • Molecular FormulaC27H41NO3
  • Average mass427.619 Da
  • Monoisotopic mass427.308655 Da
  • ChemSpider ID19989141

  • defined stereocentres - 9 of 11 defined stereocentres

More details:

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

(3β,22S)-3-Hydroxy-5,6-dihydro-17,23-epoxyveratraman-6-one [ACD/IUPAC Name]
(3β,22S)-3-Hydroxy-5,6-dihydro-17,23-époxyvératraman-6-one [French] [ACD/IUPAC Name]
(3β,22S)-3-Hydroxy-5,6-dihydro-17,23-epoxyveratrumaman-6-on [German] [ACD/IUPAC Name]
19773-24-1 [RN]
Peimisine
Spiro[9H-benzo[a]fluorene-9,2'(3'H)-furo[3,2-b]pyridin]-5(6H)-one, 1,2,3,3'a,4,4',4a,5',6',6a,6b,7,7',7'a,8,11,11a,11b-octadecahydro-3-hydroxy-3',6',10,11b-tetramethyl-, (3S,3'R,3a'S,6'S,6aR,6bS,9R,11 aS,11bR)- [ACD/Index Name]
spiro[9H-benzo[a]fluorene-9,2'(3'H)-furo[3,2-b]pyridin]-5(6H)-one, 1,2,3,3'a,4,4',4a,5',6',6a,6b,7,7',7'a,8,11,11a,11b-octadecahydro-3-hydroxy-3',6',10,11b-tetramethyl-, (3S,3'R,3a'S,6'S,6aR,6bS,9R,11aS,11bR)-
Veratraman-6(5H)-one, 17,23-epoxy-3-hydroxy-, (3β)-
(3S,3'R,3'aS,6'S,6aR,6bS,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one
[19773-24-1] [RN]
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 573.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.6 mmHg at 25°C
    Enthalpy of Vaporization: 98.6±6.0 kJ/mol
    Flash Point: 300.3±30.1 °C
    Index of Refraction: 1.578
    Molar Refractivity: 121.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.12
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 4.58
    ACD/KOC (pH 7.4): 25.38
    Polar Surface Area: 59 Å2
    Polarizability: 48.0±0.5 10-24cm3
    Surface Tension: 47.7±5.0 dyne/cm
    Molar Volume: 365.2±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-013  (Modified Grain method)
    Subcooled liquid VP: 3.71E-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):  25.76
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  511.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.116E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1481
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9832  (months      )
   Biowin4 (Primary Survey Model) :   3.0647  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1800
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2148
 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):  4.95E-009 Pa (3.71E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  606 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.0409 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.844 Hrs
   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    :  1.523E+004
      Log Koc:  4.183 

 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 = 1.925 (BCF = 84.08)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  1.98E+011  hours   (8.248E+009 days)
    Half-Life from Model Lake :  2.16E+012  hours   (8.998E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       0.00102         1.69         1000       
   Water     9.49            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.651           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


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