ChemSpider 2D Image | Anisatin | C15H20O8

Anisatin

  • Molecular FormulaC15H20O8
  • Average mass328.315 Da
  • Monoisotopic mass328.115814 Da
  • ChemSpider ID103015
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(-)-Anisatin
(1R,4R,5R,6S,6aR,7R,9R,9aS)-1,5,6a,7-tetrahydroxy-5,9-dimethylhexahydrospiro[4,9a-methanocyclopenta[d]oxocine-6,3'-oxetane]-2,2'(1H)-dione
(1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7,11-Tetrahydroxy-2,7-dimethyl-10H-spiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione [ACD/IUPAC Name]
Anisatin [Wiki]
11011-16-8 [RN]
18437-03-1 [RN]
51372-90-8 [RN]
5230-87-5 [RN]
aniasatin
Spiro(6H-4,9a-methanocyclopent(d)oxocin-6,3'-oxetane)-2,2'(1H)-dione, 4a-β,5,6a,7,8,9-hexahydro-5,9a-dimethyl-1-α,5-β,6a-β,7-β-tetrahydroxy-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C09294 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 609.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.8±6.0 kJ/mol
Flash Point: 230.1±25.0 °C
Index of Refraction: 1.648
Molar Refractivity: 73.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.93
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.08
ACD/LogD (pH 7.4): -0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.08
Polar Surface Area: 134 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 84.3±5.0 dyne/cm
Molar Volume: 200.9±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) =  -2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.38E-015  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  1e+006
       log Kow used: -2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.620E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.97  (KowWin est)
  Log Kaw used:  -10.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5213
   Biowin2 (Non-Linear Model)     :   0.8639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2255  (months      )
   Biowin4 (Primary Survey Model) :   3.4771  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1254
   Biowin6 (MITI Non-Linear Model):   0.8550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2530
 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):  1.75E-010 Pa (1.31E-012 mm Hg)
  Log Koa (Koawin est  ): 7.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E+004 
       Octanol/air (Koa) model:  3.14E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.000251 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.3630 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.960 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.175E+008  hours   (2.156E+007 days)
    Half-Life from Model Lake : 5.645E+009  hours   (2.352E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.262           5.92         1000       
   Water     54.1            1.44e+003    1000       
   Soil      45.5            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 803 hr




                    

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