ChemSpider 2D Image | 2,4,6-Triiodoresorcinol | C6H3I3O2

2,4,6-Triiodoresorcinol

  • Molecular FormulaC6H3I3O2
  • Average mass487.800 Da
  • Monoisotopic mass487.726685 Da
  • ChemSpider ID134200

More details:

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

1,3-Benzenediol, 2,4,6-triiodo- [ACD/Index Name]
19403-92-0 [RN]
2,4,6-Triiod-1,3-benzoldiol [German] [ACD/IUPAC Name]
2,4,6-Triiodo-1,3-benzenediol [ACD/IUPAC Name]
2,4,6-Triiodo-1,3-benzènediol [French] [ACD/IUPAC Name]
2,4,6-Triiodoresorcinol
Riodoxol (2,4,6-Triiodoresorcinol)
[19403-92-0] [RN]
1,3-Benzenediol, 2,4,6-triiodo- (9CI)
2,4,6-Triiodo-1,3-dihydroxybenzene
More...

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

RA62C2YQOZ [DBID]
BRN 2211582 [DBID]
UNII:RA62C2YQOZ [DBID]
UNII-RA62C2YQOZ [DBID]

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

    Density: 3.2±0.1 g/cm3
    Boiling Point: 267.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.6±3.0 kJ/mol
    Flash Point: 115.5±27.3 °C
    Index of Refraction: 1.861
    Molar Refractivity: 68.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 4.23
    ACD/BCF (pH 5.5): 904.63
    ACD/KOC (pH 5.5): 4176.45
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 24.15
    ACD/KOC (pH 7.4): 111.50
    Polar Surface Area: 40 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 85.8±3.0 dyne/cm
    Molar Volume: 152.5±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-008  (Modified Grain method)
    Subcooled liquid VP: 3.62E-007 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):  0.4374
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.26E-013  atm-m3/mole
   Group Method:   2.56E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.966E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -10.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.5289
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0991  (months      )
   Biowin4 (Primary Survey Model) :   2.8421  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.7545
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9021
 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):  4.83E-005 Pa (3.62E-007 mm Hg)
  Log Koa (Koawin est  ): 15.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0622 
       Octanol/air (Koa) model:  281 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.692 
       Mackay model           :  0.833 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5449 E-12 cm3/molecule-sec
      Half-Life =    19.631 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.762 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2002
      Log Koc:  3.302 

 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 = 2.391 (BCF = 246.2)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.051E+008  hours   (2.105E+007 days)
    Half-Life from Model Lake :  5.51E+009  hours   (2.296E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       4.31e-005       471          1000       
   Water     7.61            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  8.05            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

    Click to predict properties on the Chemicalize site


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