ChemSpider 2D Image | Iodomesitylene | C9H11I

Iodomesitylene

  • Molecular FormulaC9H11I
  • Average mass246.088 Da
  • Monoisotopic mass245.990540 Da
  • ChemSpider ID70050

More details:

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

2-Iod-1,3,5-trimethylbenzol [German] [ACD/IUPAC Name]
2-Iodo-1,3,5-trimethylbenzene [ACD/IUPAC Name]
2-Iodo-1,3,5-triméthylbenzène [French] [ACD/IUPAC Name]
2-iodo-1,3,5-trimethylbenzene|2-IODO-1,3,5-TRIMETHYL-BENZENE
4028-63-1 [RN]
Benzene, 2-iodo-1,3,5-trimethyl- [ACD/Index Name]
Iodo-2,4,6-trimethylbenzene
Iodomesitylene
[4028-63-1] [RN]
1-IODO-2,4,6-TRIMETHYLBENZENE
More...

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

MFCD00013707 [DBID]
CCRIS 4693 [DBID]
CDS1_000564 [DBID]
DivK1c_001604 [DBID]
Maybridge1_002852 [DBID]
NSC68044 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 244.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 107.1±7.7 °C
Index of Refraction: 1.584
Molar Refractivity: 53.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1304.83
ACD/KOC (pH 5.5): 5911.69
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1304.83
ACD/KOC (pH 7.4): 5911.69
Polar Surface Area: 0 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 160.3±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0194  (Modified Grain method)
    Subcooled liquid VP: 0.0247 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):  1.97
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7421 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-003  atm-m3/mole
   Group Method:   2.08E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.189E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -1.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0358
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3858  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1600  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2632
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4701
 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):  3.29 Pa (0.0247 mm Hg)
  Log Koa (Koawin est  ): 5.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E-007 
       Octanol/air (Koa) model:  2.25E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.29E-005 
       Mackay model           :  7.29E-005 
       Octanol/air (Koa) model:  1.8E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8674 E-12 cm3/molecule-sec
      Half-Life =     0.901 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.816 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.29E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1186
      Log Koc:  3.074 

 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 = 2.998 (BCF = 994.5)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  0.00208 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.042  hours
    Half-Life from Model Lake :      153.8  hours   (6.409 days)

 Removal In Wastewater Treatment:
    Total removal:              78.20  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    62.53  percent
    Total to Air:               15.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.18            21.6         1000       
   Water     7.81            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  11.5            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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