ChemSpider 2D Image | Altertoxin I | C20H16O6

Altertoxin I

  • Molecular FormulaC20H16O6
  • Average mass352.337 Da
  • Monoisotopic mass352.094696 Da
  • ChemSpider ID94648

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,12aR,12bS)-1,4,9,12a-Tetrahydroxy-1,2,11,12,12a,12b-hexahydro-3,10-perylendion [German] [ACD/IUPAC Name]
(1S,12aR,12bS)-1,4,9,12a-Tetrahydroxy-1,2,11,12,12a,12b-hexahydro-3,10-perylenedione [ACD/IUPAC Name]
(1S,12aR,12bS)-1,4,9,12a-Tétrahydroxy-1,2,11,12,12a,12b-hexahydro-3,10-pérylènedione [French] [ACD/IUPAC Name]
3,10-Perylenedione, 1,2,11,12,12a,12b-hexahydro-1,4,9,12a-tetrahydroxy-, (1S,12aR,12bS)- [ACD/Index Name]
56258-32-3 [RN]
Altertoxin I
(12S,12aS,12bR)-4,9,12,12b-tetrahydroxy-2,11,12,12a-tetrahydro-1H-perylene-3,10-dione
(1S,12aR,12bS)-1,2,11,12,12a,12b-hexahydro-1,4,9,12a-tetrahydroxy-3,10-perylenedione
(1S,12AR,12BS)-1,4,9,12A-TETRAHYDROXY-1,2,3,10,11,12,12A,12B-OCTAHYDROPERYLENE-3,10-DIONE
(1S,12AR,12BS)-1,4,9,12A-TETRAHYDROXY-2,11,12,12B-TETRAHYDRO-1H-PERYLENE-3,10-DIONE
More...

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

CCRIS 2190 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 699.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.6±3.0 kJ/mol
Flash Point: 391.0±28.0 °C
Index of Refraction: 1.808
Molar Refractivity: 89.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 189.58
ACD/KOC (pH 5.5): 1478.91
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 73.95
ACD/KOC (pH 7.4): 576.88
Polar Surface Area: 115 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 107.3±3.0 dyne/cm
Molar Volume: 208.0±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-016  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  69.84
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1535e+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 :   5.79E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.370E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -15.626  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8546
   Biowin2 (Non-Linear Model)     :   0.2476
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3613  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2818  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3513
   Biowin6 (MITI Non-Linear Model):   0.0931
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7714
 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):  1.43E-011 Pa (1.07E-013 mm Hg)
  Log Koa (Koawin est  ): 17.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+005 
       Octanol/air (Koa) model:  4.53E+004 
   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 = 157.0731 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.817 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    :  44.86
      Log Koc:  1.652 

 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 = -0.274 (BCF = 0.5318)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.79E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.898E+014  hours   (7.909E+012 days)
    Half-Life from Model Lake : 2.071E+015  hours   (8.628E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.00089         1.63         1000       
   Water     30.2            900          1000       
   Soil      69.7            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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