ChemSpider 2D Image | Sulfone, chloromethyl p-tolyl | C8H9ClO2S

Sulfone, chloromethyl p-tolyl

  • Molecular FormulaC8H9ClO2S
  • Average mass204.674 Da
  • Monoisotopic mass204.001175 Da
  • ChemSpider ID489282

More details:

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

1-[(Chlormethyl)sulfonyl]-4-methylbenzol [German] [ACD/IUPAC Name]
1-[(Chloromethyl)sulfonyl]-4-methylbenzene [ACD/IUPAC Name]
1-[(Chlorométhyl)sulfonyl]-4-méthylbenzène [French] [ACD/IUPAC Name]
Benzene, 1-[(chloromethyl)sulfonyl]-4-methyl- [ACD/Index Name]
Chloromethyl 4-methylphenyl sulfone
Sulfone, chloromethyl p-tolyl
[7569-26-8] [RN]
1-((Chloromethyl)sulfonyl)-4-methylbenzene
1-(chloromethylsulfonyl)-4-methylbenzene
1-Chloromethanesulfonyl-4-methyl-benzene
More...

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

CCRIS 4693 [DBID]
Enamine_005329 [DBID]
ZINC00032325 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 346.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 163.0±27.9 °C
Index of Refraction: 1.538
Molar Refractivity: 49.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.67
ACD/KOC (pH 5.5): 249.54
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.67
ACD/KOC (pH 7.4): 249.54
Polar Surface Area: 43 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 158.9±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000144  (Modified Grain method)
    Subcooled liquid VP: 0.000625 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):  1509
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2642.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.570E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -4.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5934
   Biowin2 (Non-Linear Model)     :   0.2362
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4988  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3833  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2281
   Biowin6 (MITI Non-Linear Model):   0.0571
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0939
 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):  0.0833 Pa (0.000625 mm Hg)
  Log Koa (Koawin est  ): 6.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.6E-005 
       Octanol/air (Koa) model:  5.93E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0013 
       Mackay model           :  0.00287 
       Octanol/air (Koa) model:  4.74E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9927 E-12 cm3/molecule-sec
      Half-Life =     2.679 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.147 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  384.8
      Log Koc:  2.585 

 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 = 0.597 (BCF = 3.951)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1728  hours   (72.02 days)
    Half-Life from Model Lake : 1.898E+004  hours   (790.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.66            64.3         1000       
   Water     35.2            900          1000       
   Soil      63.1            1.8e+003     1000       
   Sediment  0.0999          8.1e+003     0          
     Persistence Time: 827 hr

Click to predict properties on the Chemicalize site


Advertisement