ChemSpider 2D Image | PINGPEIMINE C | C27H43NO6

PINGPEIMINE C

  • Molecular FormulaC27H43NO6
  • Average mass477.633 Da
  • Monoisotopic mass477.309052 Da
  • ChemSpider ID169558

  • defined stereocentres - 13 of 14 defined stereocentres

More details:

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

(3β,5α,7α,14ξ,16β)-3,7,14,16,20-Pentahydroxycevan-6-on [German] [ACD/IUPAC Name]
(3β,5α,7α,14ξ,16β)-3,7,14,16,20-Pentahydroxycevan-6-one [ACD/IUPAC Name]
(3β,5α,7α,14ξ,16β)-3,7,14,16,20-Pentahydroxycévan-6-one [French] [ACD/IUPAC Name]
128585-96-6 [RN]
Cevan-6-one, 3,7,14,16,20-pentahydroxy-, (3β,5α,7α,14ξ,16β)- [ACD/Index Name]
PINGPEIMINE C
(3S,4aS,6S,6aS,8S,8aR,9S,9aS,12S,15aS,15bS,16aS,16bR)-3,6,6b,8,9-pentahydroxy-9,12,16b-trimethyldocosahydrobenzo[4,5]indeno[1,2-h]pyrido[1,2-b]isoquinolin-5(15bH)-one
Cevan-6-one, 3,7,14,16,20-pentahydroxy-, (3β,5α,7α,16β)- [ACD/Index Name]
MFCD13185318
Pingbeimine C
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 668.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.6 mmHg at 25°C
    Enthalpy of Vaporization: 112.4±6.0 kJ/mol
    Flash Point: 357.9±31.5 °C
    Index of Refraction: 1.628
    Molar Refractivity: 126.3±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 5
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 0.07
    ACD/LogD (pH 5.5): -1.91
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.48
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.73
    Polar Surface Area: 121 Å2
    Polarizability: 50.1±0.5 10-24cm3
    Surface Tension: 67.0±5.0 dyne/cm
    Molar Volume: 355.7±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-018  (Modified Grain method)
    Subcooled liquid VP: 1.36E-015 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):  793.7
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14909 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.162E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -11.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2461
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7099  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7764  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3260
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1199
 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):  1.81E-013 Pa (1.36E-015 mm Hg)
  Log Koa (Koawin est  ): 13.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+007 
       Octanol/air (Koa) model:  4.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.4397 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 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    :  2.596E+004
      Log Koc:  4.414 

 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 = 0.297 (BCF = 1.983)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.998E+010  hours   (2.083E+009 days)
    Half-Life from Model Lake : 5.453E+011  hours   (2.272E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.0485          1.24         1000       
   Water     47.8            4.32e+003    1000       
   Soil      52.1            8.64e+003    1000       
   Sediment  0.113           3.89e+004    0          
     Persistence Time: 1.15e+003 hr

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