Deprecated ChemSpider Record

You have reached the page for a ChemSpider record that has been deprecated.

This page is not active and is only accessible by directly using this URL. If you have been directed here from another website or database please notify the administrator of that resource. See below for more details.

ChemSpider 2D Image | 1,5-Anhydro-1-(7-carboxy-1,3,4,6-tetrahydroxy-8-methyl-9,10-dioxo-9,10-dihydro-2-anthracenyl)hexitol | C22H20O13

1,5-Anhydro-1-(7-carboxy-1,3,4,6-tetrahydroxy-8-methyl-9,10-dioxo-9,10-dihydro-2-anthracenyl)hexitol

  • Molecular FormulaC22H20O13
  • Average mass492.386 Da
  • Monoisotopic mass492.090393 Da
  • ChemSpider ID14241

More details:

Date of deprecation: 17:37, Jul 21, 2015
Reason for deprecation: Deprecate record: 5 undefined stereocentre

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

1,5-Anhydro-1-(7-carboxy-1,3,4,6-tetrahydroxy-8-methyl-9,10-dioxo-9,10-dihydro-2-anthracenyl)hexitol [ACD/IUPAC Name]
1,5-Anhydro-1-(7-carboxy-1,3,4,6-tetrahydroxy-8-methyl-9,10-dioxo-9,10-dihydro-2-anthracenyl)hexitol [German] [ACD/IUPAC Name]
1,5-Anhydro-1-(7-carboxy-1,3,4,6-tétrahydroxy-8-méthyl-9,10-dioxo-9,10-dihydro-2-anthracényl)hexitol [French] [ACD/IUPAC Name]
1,5-anhydro-1-(7-carboxy-1,3,4,6-tetrahydroxy-8-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl)hexitol
Hexitol, 1,5-anhydro-1-C-(7-carboxy-9,10-dihydro-1,3,4,6-tetrahydroxy-8-methyl-9,10-dioxo-2-anthracenyl)- [ACD/Index Name]
1219145-87-5 [RN]
1390-65-4 [RN]
1-Anthroic acid, 9,10-dihydro-2,5,7, 8-tetrahydroxy-4-methyl-9,10-dioxo-6- (2,3,4, 5-tetrahydroxyhexanoyl)-
1-Anthroic acid, 9,10-dihydro-2,5,7,8-tetrahydroxy-4-methyl-9,10-dioxo-6-(2,3,4,5-tetrahydroxyhexanoyl)-
215-023-3 [EINECS]
More...

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

C.I. 75470 [DBID]
C11254 [DBID]
CCRIS 1204 [DBID]
E 120 [DBID]
FEMA No. 2242 [DBID]
FEMA No. 2330 [DBID]
LS-708 [DBID]
NSC326224 [DBID]
  • Miscellaneous

    • Appearance:

      red powder OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details

    • Toxicity:

      Organic Compound; Ether; Ester; Food Toxin; Metabolite; Household Toxin; Synthetic Compound; Food Additive Toxin, Toxin-Target Database T3D4852

    • Safety:

      Do not breathe dust. OU Chemical Safety Data (No longer updated) More details

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

Density: 1.9±0.1 g/cm3
Boiling Point: 907.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.2±3.0 kJ/mol
Flash Point: 316.1±27.8 °C
Index of Refraction: 1.792
Molar Refractivity: 111.8±0.3 cm3
#H bond acceptors: 13
#H bond donors: 9
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 4.80
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 243 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 125.7±3.0 dyne/cm
Molar Volume: 263.4±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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  835.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-024  (Modified Grain method)
    MP  (exp database):  136 dec deg C
    Subcooled liquid VP: 4.98E-023 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):  34.95
       log Kow used: 0.97 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1300 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  1300 mg/L (25 deg C)
        Exper. Ref:  DEHN,WM (1917)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65215 mg/L
    Wat Sol (Exper. database match) =  1300.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  1300.00
       Exper. Ref:  DEHN,WM (1917)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid
       Quinone/Hydroquinone-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.044E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -29.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5091
   Biowin2 (Non-Linear Model)     :   0.9419
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9358  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6989  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9018
   Biowin6 (MITI Non-Linear Model):   0.2473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6642
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.64E-021 Pa (4.98E-023 mm Hg)
  Log Koa (Koawin est  ): 30.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.52E+014 
       Octanol/air (Koa) model:  8.53E+017 
   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 = 262.7784 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.306 Min
   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    :  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: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.977E+028  hours   (8.239E+026 days)
    Half-Life from Model Lake : 2.157E+029  hours   (8.988E+027 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.14e-010       0.977        1000       
   Water     34.8            360          1000       
   Soil      65.1            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 608 hr

Click to predict properties on the Chemicalize site


Advertisement