ChemSpider 2D Image | Araguspongine D | C28H50N2O2

Araguspongine D

  • Molecular FormulaC28H50N2O2
  • Average mass446.709 Da
  • Monoisotopic mass446.387238 Da
  • ChemSpider ID8065467
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(-)-Araguspongine D
(-)-Xestospongin A
(1R,8R,10S,15R,22R,29S)-9,30-Dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontan [German] [ACD/IUPAC Name]
(1R,8R,10S,15R,22R,29S)-9,30-Dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane [ACD/IUPAC Name]
(1R,8R,10S,15R,22R,29S)-9,30-Dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane [French] [ACD/IUPAC Name]
5H,17H-1,23:11,13-Diethano-2H,14H-[1,11]dioxacycloeicosino[10,9-b:20,19-b']dipyridine, eicosahydro-, (4aR,11R,12aS,16aR,23R,24aS)- [ACD/Index Name]
Araguspongine D
[88840-02-2]
88840-02-2 [RN]
MFCD08062188

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 564.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 145.6±23.2 °C
Index of Refraction: 1.542
Molar Refractivity: 132.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 9.02
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 154.01
ACD/KOC (pH 5.5): 118.44
ACD/LogD (pH 7.4): 7.34
ACD/BCF (pH 7.4): 155747.80
ACD/KOC (pH 7.4): 119772.66
Polar Surface Area: 25 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 44.0±5.0 dyne/cm
Molar Volume: 421.5±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) =  7.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-010  (Modified Grain method)
    Subcooled liquid VP: 1.68E-008 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):  0.007071
       log Kow used: 7.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.642 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.32E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.264E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.44  (KowWin est)
  Log Kaw used:  -6.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5704
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6850  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6077  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2749
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.2317
 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):  2.24E-006 Pa (1.68E-008 mm Hg)
  Log Koa (Koawin est  ): 14.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34 
       Octanol/air (Koa) model:  26.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 393.9368 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.549 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.101E+005
      Log Koc:  5.785 

 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 = 4.209 (BCF = 1.62e+004)
       log Kow used: 7.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.32E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.958E+005  hours   (8158 days)
    Half-Life from Model Lake : 2.136E+006  hours   (8.901E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.00282         0.652        1000       
   Water     0.78            4.32e+003    1000       
   Soil      40.1            8.64e+003    1000       
   Sediment  59.2            3.89e+004    0          
     Persistence Time: 1.07e+004 hr




                    

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