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Search term: 9591801 (Found by CSID)
ChemSpider 2D Image | Cladosporol D | C20H18O6

Cladosporol D

  • Molecular FormulaC20H18O6
  • Average mass354.353 Da
  • Monoisotopic mass354.110352 Da
  • ChemSpider ID9591801

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,5'R,6'S)-4',5,5',6'-Tétrahydroxy-2,3,6',7'-tétrahydro-1,1'-binaphtalène-4,8'(1H,5'H)-dione [French] [ACD/IUPAC Name]
(1R,5'R,6'S)-4',5,5',6'-Tetrahydroxy-2,3,6',7'-tetrahydro-1,1'-binaphthalene-4,8'(1H,5'H)-dione [ACD/IUPAC Name]
(1R,5'R,6'S)-4',5,5',6'-Tetrahydroxy-2,3,6',7'-tetrahydro-1,1'-binaphthalin-4,8'(1H,5'H)-dion [German] [ACD/IUPAC Name]
[1,1'-Binaphthalene]-4,8'(1H,5'H)-dione, 2,3,6',7'-tetrahydro-4',5,5',6'-tetrahydroxy-, (1R,5'R,6'S)- [ACD/Index Name]
Cladosporol D

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

Density: 1.5±0.1 g/cm3
Boiling Point: 606.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 334.3±28.0 °C
Index of Refraction: 1.722
Molar Refractivity: 91.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.32
ACD/KOC (pH 5.5): 399.91
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 25.91
ACD/KOC (pH 7.4): 341.78
Polar Surface Area: 115 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 85.3±3.0 dyne/cm
Molar Volume: 231.1±3.0 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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-016  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  1228
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8774e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.050E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -18.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1963
   Biowin2 (Non-Linear Model)     :   0.8456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7290  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5618  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4373
   Biowin6 (MITI Non-Linear Model):   0.2064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3667
 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):  2.03E-011 Pa (1.52E-013 mm Hg)
  Log Koa (Koawin est  ): 19.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E+005 
       Octanol/air (Koa) model:  1.61E+007 
   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 = 142.4930 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.901 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    :  47.97
      Log Koc:  1.681 

 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 = -0.407 (BCF = 0.3915)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.002E+017  hours   (4.175E+015 days)
    Half-Life from Model Lake : 1.093E+018  hours   (4.554E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.25e-006       1.8          1000       
   Water     33.5            900          1000       
   Soil      66.5            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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