ChemSpider 2D Image | aspochalasin I | C24H35NO5

aspochalasin I

  • Molecular FormulaC24H35NO5
  • Average mass417.538 Da
  • Monoisotopic mass417.251526 Da
  • ChemSpider ID10186295

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3E,5R,6S,9E,10aS,13S,13aS,14S,16aR)-5,6-Dihydroxy-14-isobutyl-9,12,13-trimethyl-6,7,8,10a,13,13a,14,15-octahydro-2H-oxacyclododecino[2,3-d]isoindol-2,16(5H)-dion [German] [ACD/IUPAC Name]
(3E,5R,6S,9E,10aS,13S,13aS,14S,16aR)-5,6-Dihydroxy-14-isobutyl-9,12,13-trimethyl-6,7,8,10a,13,13a,14,15-octahydro-2H-oxacyclododecino[2,3-d]isoindole-2,16(5H)-dione [ACD/IUPAC Name]
(3E,5R,6S,9E,10aS,13S,13aS,14S,16aR)-5,6-Dihydroxy-14-isobutyl-9,12,13-triméthyl-6,7,8,10a,13,13a,14,15-octahydro-2H-oxacyclododécino[2,3-d]isoindole-2,16(5H)-dione [French] [ACD/IUPAC Name]
2H-Oxacyclododecino[2,3-d]isoindole-2,16(5H)-dione, 6,7,8,10a,13,13a,14,15-octahydro-5,6-dihydroxy-9,12,13-trimethyl-14-(2-methylpropyl)-, (3E,5R,6S,9E,10aS,13S,13aS,14S,16aR)- [ACD/Index Name]
aspochalasin I
670225-69-1 [RN]
80173-27-9 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL478599/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 645.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.1±6.0 kJ/mol
Flash Point: 344.2±31.5 °C
Index of Refraction: 1.566
Molar Refractivity: 114.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.55
ACD/KOC (pH 5.5): 601.27
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.55
ACD/KOC (pH 7.4): 601.27
Polar Surface Area: 96 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 352.4±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.8E-018  (Modified Grain method)
    Subcooled liquid VP: 5.03E-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):  45.34
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  186.89 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.188E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -12.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0666
   Biowin2 (Non-Linear Model)     :   0.9874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4703  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7852  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4699
   Biowin6 (MITI Non-Linear Model):   0.0279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4638
 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):  6.71E-013 Pa (5.03E-015 mm Hg)
  Log Koa (Koawin est  ): 14.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.47E+006 
       Octanol/air (Koa) model:  118 
   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 = 241.5988 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    87.137497 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.938 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  652.3
      Log Koc:  2.814 

 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 = 0.851 (BCF = 7.1)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.292E+011  hours   (9.55E+009 days)
    Half-Life from Model Lake :   2.5E+012  hours   (1.042E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.0138          0.243        1000       
   Water     30.1            900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 837 hr

Click to predict properties on the Chemicalize site


Advertisement