ChemSpider 2D Image | (1a'R,7a'S)-3',6'-Dihydroxy-1a',7a'-dihydro-7'H-spiro[naphtho[1,8-de][1,3]dioxine-2,2'-naphtho[2,3-b]oxiren]-7'-one | C20H12O6

(1a'R,7a'S)-3',6'-Dihydroxy-1a',7a'-dihydro-7'H-spiro[naphtho[1,8-de][1,3]dioxine-2,2'-naphtho[2,3-b]oxiren]-7'-one

  • Molecular FormulaC20H12O6
  • Average mass348.306 Da
  • Monoisotopic mass348.063385 Da
  • ChemSpider ID8150614

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1a'R,7a'S)-3',6'-Dihydroxy-1a',7a'-dihydro-7'H-spiro[naphtho[1,8-de][1,3]dioxine-2,2'-naphtho[2,3-b]oxiren]-7'-one [ACD/IUPAC Name]
Spiro[naphtho[1,8-de]-1,3-dioxin-2,2'(7'H)-naphth[2,3-b]oxiren]-7'-one, 1'a,7'a-dihydro-3',6'-dihydroxy-, (1a'R,7a'S)- [ACD/Index Name]
159934-11-9 [RN]
Palmarumycin C3

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 715.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 108.3±3.0 kJ/mol
    Flash Point: 268.6±26.4 °C
    Index of Refraction: 1.839
    Molar Refractivity: 89.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 142.09
    ACD/KOC (pH 5.5): 1208.19
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 120.39
    ACD/KOC (pH 7.4): 1023.63
    Polar Surface Area: 89 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 98.7±5.0 dyne/cm
    Molar Volume: 202.8±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-013  (Modified Grain method)
    Subcooled liquid VP: 6.5E-011 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):  0.1243
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.789 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Phenols
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.24E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.600E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -15.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5527
   Biowin2 (Non-Linear Model)     :   0.2263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1827  (months      )
   Biowin4 (Primary Survey Model) :   3.3934  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4723
   Biowin6 (MITI Non-Linear Model):   0.1111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3144
 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):  8.67E-009 Pa (6.5E-011 mm Hg)
  Log Koa (Koawin est  ): 20.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  346 
       Octanol/air (Koa) model:  7.46E+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 = 249.8077 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.514 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    :  3344
      Log Koc:  3.524 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  3.335E-007  L/mol-sec
  Ka Half-Life at pH 7: 6.586E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.777 (BCF = 59.84)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  6.24E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.751E+014  hours   (7.296E+012 days)
    Half-Life from Model Lake :  1.91E+015  hours   (7.96E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       5.17e-007       1.03         1000       
   Water     6.56            1.44e+003    1000       
   Soil      77.7            2.88e+003    1000       
   Sediment  15.7            1.3e+004     0          
     Persistence Time: 3.38e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement