ChemSpider 2D Image | (1R,8R,10S,13S,15R,22R,29S)-9,30-Dioxa-11,25-diazapentacyclo[20.6.2.2~8,11~.0~10,15~.0~25,29~]dotriacontan-13-ol | C28H50N2O3

(1R,8R,10S,13S,15R,22R,29S)-9,30-Dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontan-13-ol

  • Molecular FormulaC28H50N2O3
  • Average mass462.708 Da
  • Monoisotopic mass462.382141 Da
  • ChemSpider ID552549

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,8R,10S,13S,15R,22R,29S)-9,30-Dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontan-13-ol [ACD/IUPAC Name]
(1R,8R,10S,13S,15R,22R,29S)-9,30-Dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontan-13-ol [German] [ACD/IUPAC Name]
(1R,8R,10S,13S,15R,22R,29S)-9,30-Dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontan-13-ol [French] [ACD/IUPAC Name]
5H,17H-1,23:11,13-Diethano-2H,14H-[1,11]dioxacycloeicosino[10,9-b:20,19-b']dipyridin-3-ol, eicosahydro-, (3S,4aR,11R,12aS,16aR,23R,24aS)- [ACD/Index Name]
rel-(1R,8R,10S,13S,15R,22R,29S)-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontan-13-ol (non-preferred name)
(+)-7-Hydroxyxestospongin A
7S-hydroxyxestospongin A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL455864/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 596.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.0±6.0 kJ/mol
Flash Point: 314.8±30.1 °C
Index of Refraction: 1.553
Molar Refractivity: 134.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.91
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 123.88
ACD/KOC (pH 5.5): 157.21
ACD/LogD (pH 7.4): 6.59
ACD/BCF (pH 7.4): 48707.98
ACD/KOC (pH 7.4): 61812.75
Polar Surface Area: 45 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 419.3±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-014  (Modified Grain method)
    Subcooled liquid VP: 7.82E-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):  0.1153
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2220.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.345E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -11.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4193
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8096  (months      )
   Biowin4 (Primary Survey Model) :   2.7141  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1687
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9395
 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):  1.04E-009 Pa (7.82E-012 mm Hg)
  Log Koa (Koawin est  ): 16.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E+003 
       Octanol/air (Koa) model:  2.07E+004 
   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 = 402.9363 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.112 Min
   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    :  2.989E+004
      Log Koc:  4.475 

 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 = 3.843 (BCF = 6968)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.452E+009  hours   (2.272E+008 days)
    Half-Life from Model Lake : 5.948E+010  hours   (2.478E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  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       0.00759         0.637        1000       
   Water     3.32            1.44e+003    1000       
   Soil      40              2.88e+003    1000       
   Sediment  56.7            1.3e+004     0          
     Persistence Time: 3.7e+003 hr

Click to predict properties on the Chemicalize site


Advertisement