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Search term: 20018-09-1 (Found by approved synonym)
ChemSpider 2D Image | DIIODOMETHYLTOLYLSULFONE | C8H8I2O2S

DIIODOMETHYLTOLYLSULFONE

  • Molecular FormulaC8H8I2O2S
  • Average mass422.022 Da
  • Monoisotopic mass421.833405 Da
  • ChemSpider ID56482

More details:

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

1-((Diiodomethyl)sulfonyl)-4-methylbenzene
1-(Diiodomethyl)sulfonyl-4-methyl benzene
1-[(Diiodmethyl)sulfonyl]-4-methylbenzol [German] [ACD/IUPAC Name]
1-[(Diiodomethyl)sulfonyl]-4-methylbenzene [ACD/IUPAC Name]
1-[(Diiodométhyl)sulfonyl]-4-méthylbenzène [French] [ACD/IUPAC Name]
20018-09-1 [RN]
243-468-3 [EINECS]
Benzene, 1-((diiodomethyl)sulfonyl)-4-methyl-
Benzene, 1-[(diiodomethyl)sulfonyl]-4-methyl- [ACD/Index Name]
Diiodomethyl 4-methylphenyl sulfone
More...

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

FDJ36QMI3H [DBID]
BRN 2212639 [DBID]
Caswell No. 353B [DBID]
EPA Pesticide Chemical Code 101002 [DBID]
UNII:FDJ36QMI3H [DBID]
UNII-FDJ36QMI3H [DBID]

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

    Density: 2.3±0.1 g/cm3
    Boiling Point: 420.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 64.8±3.0 kJ/mol
    Flash Point: 207.9±28.7 °C
    Index of Refraction: 1.687
    Molar Refractivity: 70.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 241.99
    ACD/KOC (pH 5.5): 1769.80
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 241.99
    ACD/KOC (pH 7.4): 1769.80
    Polar Surface Area: 43 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 185.5±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.74E-007  (Modified Grain method)
    Subcooled liquid VP: 1.16E-005 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):  0.8042
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.386 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.67E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.035E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -6.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6013
   Biowin2 (Non-Linear Model)     :   0.0826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1917  (months      )
   Biowin4 (Primary Survey Model) :   3.1703  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5197
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0833
 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):  0.00155 Pa (1.16E-005 mm Hg)
  Log Koa (Koawin est  ): 10.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  0.00839 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0655 
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  0.402 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4749 E-12 cm3/molecule-sec
      Half-Life =     1.954 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.444 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  614.7
      Log Koc:  2.789 

 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 = 2.405 (BCF = 254.1)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  7.67E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.568E+005  hours   (6534 days)
    Half-Life from Model Lake : 1.711E+006  hours   (7.129E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.0361          46.9         1000       
   Water     8.67            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  2.8             1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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