ChemSpider 2D Image | mangicol A | C25H42O5

mangicol A

  • Molecular FormulaC25H42O5
  • Average mass422.598 Da
  • Monoisotopic mass422.303223 Da
  • ChemSpider ID8677759
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

5-Deoxy-5-[(3S,3aR,4R,6S,7aR,10R,10aR,10bS)-4-hydroxy-3,6,7a,10-tetramethyl-1,2,3,4,5,6,7a,8,9,10,10a,10b-dodecahydrocyclopenta[d]-s-indacen-10-yl]-2-C-methyl-L-arabinitol [ACD/IUPAC Name]
L-Arabinitol, 5-deoxy-5-[(3S,3aR,4R,6S,7aR,10R,10aR,10bS)-1,2,3,4,5,6,7a,8,9,10,10a,10b-dodecahydro-4-hydroxy-3,6,7a,10-tetramethylcyclopent[d]-s-indacen-10-yl]-2-C-methyl- [ACD/Index Name]
mangicol A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 611.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.2±6.0 kJ/mol
Flash Point: 266.3±24.7 °C
Index of Refraction: 1.584
Molar Refractivity: 116.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 79.31
ACD/KOC (pH 5.5): 796.42
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 79.31
ACD/KOC (pH 7.4): 796.42
Polar Surface Area: 101 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 349.1±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-015  (Modified Grain method)
    Subcooled liquid VP: 6.98E-013 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):  0.9296
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  643.47 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.411E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -8.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4456
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0567  (months      )
   Biowin4 (Primary Survey Model) :   3.1421  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5365
   Biowin6 (MITI Non-Linear Model):   0.0606
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1237
 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):  9.31E-011 Pa (6.98E-013 mm Hg)
  Log Koa (Koawin est  ): 12.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22E+004 
       Octanol/air (Koa) model:  0.315 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.7529 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.784 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  8.697E+004
      Log Koc:  4.939 

 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 = 2.345 (BCF = 221.3)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.08E+006  hours   (2.95E+005 days)
    Half-Life from Model Lake : 7.724E+007  hours   (3.218E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       0.0378          1.47         1000       
   Water     13.1            1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  3.47            1.3e+004     0          
     Persistence Time: 1.73e+003 hr




                    

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