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Search term: 10196223 (Found by CSID)
ChemSpider 2D Image | Preussomerin B | C20H16O7

Preussomerin B

  • Molecular FormulaC20H16O7
  • Average mass368.337 Da
  • Monoisotopic mass368.089600 Da
  • ChemSpider ID10196223

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,2R,4R,5R,12R,15S)-3,11,21,22-Tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6(24),7,9,16(23),17,19-hexaen-5,7,15-triol [German] [ACD/IUPAC Name]
(1S,2R,4R,5R,12R,15S)-3,11,21,22-Tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6(24),7,9,16(23),17,19-hexaene-5,7,15-triol [ACD/IUPAC Name]
(1S,2R,4R,5R,12R,15S)-3,11,21,22-Tétraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tétracosa-6(24),7,9,16(23),17,19-hexaène-5,7,15-triol [French] [ACD/IUPAC Name]
1H,8H-3a,9b-Epoxynaphth[1,8-bc]oxireno[2,3]naphtho[1,8-fg][1,5]dioxocin-1,7,8-triol, 2,3,8a,9a-tetrahydro-, (1S,3aR,8R,8aR,9aR,9bS)- [ACD/Index Name]
Preussomerin B

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

Density: 1.8±0.1 g/cm3
Boiling Point: 673.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.9±3.0 kJ/mol
Flash Point: 361.2±31.5 °C
Index of Refraction: 1.829
Molar Refractivity: 89.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.29
ACD/KOC (pH 5.5): 233.52
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.25
ACD/KOC (pH 7.4): 232.87
Polar Surface Area: 101 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 107.2±5.0 dyne/cm
Molar Volume: 204.6±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.56E-014  (Modified Grain method)
    Subcooled liquid VP: 7.85E-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):  205.4
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.903 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Phenols
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.312E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -19.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2067
   Biowin2 (Non-Linear Model)     :   0.0075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2037  (months      )
   Biowin4 (Primary Survey Model) :   3.4428  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6174
   Biowin6 (MITI Non-Linear Model):   0.2607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2167
 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):  1.05E-009 Pa (7.85E-012 mm Hg)
  Log Koa (Koawin est  ): 22.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E+003 
       Octanol/air (Koa) model:  4.19E+009 
   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 = 161.5676 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.794 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.495E-003  L/mol-sec
  Ka Half-Life at pH 7:     146.958  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.057 (BCF = 11.39)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.116E+018  hours   (1.715E+017 days)
    Half-Life from Model Lake :  4.49E+019  hours   (1.871E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       2.89e-010       1.59         1000       
   Water     17.8            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 2.17e+003 hr

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