ChemSpider 2D Image | (3beta,5alpha,6alpha,16beta)-Cevane-3,6,14,16,20-pentol | C27H45NO5

(3β,5α,6α,16β)-Cevane-3,6,14,16,20-pentol

  • Molecular FormulaC27H45NO5
  • Average mass463.650 Da
  • Monoisotopic mass463.329773 Da
  • ChemSpider ID139245

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(3β,5α,6α,16β)-Cevan-3,6,14,16,20-pentol [German] [ACD/IUPAC Name]
(3β,5α,6α,16β)-Cevane-3,6,14,16,20-pentol [ACD/IUPAC Name]
(3β,5α,6α,16β)-Cévane-3,6,14,16,20-pentol [French] [ACD/IUPAC Name]
Cevane-3,6,14,16,20-pentol, (3β,5α,6α,16β)- [ACD/Index Name]
(1S,2S,6S,9S,10S,11R,12S,14R,15R,17S,18S,20S,23R,24S)-6,10,23-Trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,12,14,17,20-pentol
(3S,?4aS,?5S,?6aR,?6bR,?8S,?8aR,?9S,?9aS,?12S,?15aS,?15bS,?16aS,?16bR)?-docosahydro-?9,?12,?16b-?trimethyl-Benzo[7,?8]?fluoreno[2,?1-?b]?quinolizine-?3,?5,?6b,?8,?9(7H)?-?pentol?
(3S,4aS,5S,6aR,6bR,8S,8aR,9S,9aS,12S,15aS,15bS,16aS,16bR)-9,12,16b-trimethyldocosahydrobenzo[4,5]indeno[1,2-h]pyrido[1,2-b]isoquinoline-3,5,6b,8,9(7H)-pentaol
(3S,4aS,5S,6aR,6bR,8S,8aR,9S,9aS,12S,15aS,15bS,16aS,16bR)-9,12,16b-trimethyltetracosahydrobenzo[4,5]indeno[1,2-h]pyrido[1,2-b]isoquinoline-3,5,6b,8,9-pentaol
82841-67-6 [RN]
MFCD22417180
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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: 632.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.2 mmHg at 25°C
    Enthalpy of Vaporization: 107.2±6.0 kJ/mol
    Flash Point: 328.4±30.2 °C
    Index of Refraction: 1.621
    Molar Refractivity: 126.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 5
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 1.58
    ACD/LogD (pH 5.5): -0.69
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.72
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 12.01
    Polar Surface Area: 104 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 63.4±5.0 dyne/cm
    Molar Volume: 358.9±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-017  (Modified Grain method)
    Subcooled liquid VP: 1.77E-014 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):  420.2
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11695 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.971E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -12.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2459
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7633  (months      )
   Biowin4 (Primary Survey Model) :   2.8188  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2696
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8481
 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):  2.36E-012 Pa (1.77E-014 mm Hg)
  Log Koa (Koawin est  ): 13.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27E+006 
       Octanol/air (Koa) model:  20.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.7084 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.656 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    :  2.72E+005
      Log Koc:  5.435 

 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 = 0.627 (BCF = 4.232)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.03E+010  hours   (3.346E+009 days)
    Half-Life from Model Lake :  8.76E+011  hours   (3.65E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.0584          1.31         1000       
   Water     35.8            1.44e+003    1000       
   Soil      64              2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 1e+003 hr

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