ChemSpider 2D Image | 2,3-DIDEHYDRO-2-DEOXYDOTHISTROMIN | C18H10O8

2,3-DIDEHYDRO-2-DEOXYDOTHISTROMIN

  • Molecular FormulaC18H10O8
  • Average mass354.267 Da
  • Monoisotopic mass354.037567 Da
  • ChemSpider ID112813

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3aR,12aR)-3a,4,6,9-Tetrahydroxy-3a,12a-dihydroanthra[2,3-b]furo[3,2-d]furan-5,10-dion [German] [ACD/IUPAC Name]
(3aR,12aR)-3a,4,6,9-Tetrahydroxy-3a,12a-dihydroanthra[2,3-b]furo[3,2-d]furan-5,10-dione [ACD/IUPAC Name]
(3aR,12aR)-3a,4,6,9-Tétrahydroxy-3a,12a-dihydroanthra[2,3-b]furo[3,2-d]furane-5,10-dione [French] [ACD/IUPAC Name]
2,3-DIDEHYDRO-2-DEOXYDOTHISTROMIN
98063-09-3 [RN]
Anthra(2,3-b)furo(3,2-d)furan-5,10-dione, 3a,12a-dihydro-3a,4,6,9-tetrahydroxy-, (3aR-cis)-
Anthra[2,3-b]furo[3,2-d]furan-5,10-dione, 3a,12a-dihydro-3a,4,6,9-tetrahydroxy-, (3aR,12aR)- [ACD/Index Name]
3',4'-Dehydro-4'-deoxydothistromin
DDDTT

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

4840IU20XR [DBID]
UNII:4840IU20XR [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 725.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.2±3.0 kJ/mol
Flash Point: 273.7±26.4 °C
Index of Refraction: 1.863
Molar Refractivity: 83.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 60.43
ACD/KOC (pH 5.5): 542.37
ACD/LogD (pH 7.4): 0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.18
Polar Surface Area: 134 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 124.9±3.0 dyne/cm
Molar Volume: 184.8±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-015  (Modified Grain method)
    Subcooled liquid VP: 7.42E-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):  29.77
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  690.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ethers
       Benzyl Alcohols
       Quinone/Hydroquinone
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.290E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -16.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5406
   Biowin2 (Non-Linear Model)     :   0.0428
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2615  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4001
   Biowin6 (MITI Non-Linear Model):   0.0649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5129
 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):  9.89E-011 Pa (7.42E-013 mm Hg)
  Log Koa (Koawin est  ): 19.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03E+004 
       Octanol/air (Koa) model:  8.99E+006 
   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 = 263.1734 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.262 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   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    :  18.36
      Log Koc:  1.264 

 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 = 0.059 (BCF = 1.145)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.613E+015  hours   (1.505E+014 days)
    Half-Life from Model Lake : 3.942E+016  hours   (1.642E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       4.91e-006       0.946        1000       
   Water     14.7            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.163           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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