ChemSpider 2D Image | Isopropyl phenyl sulfone | C9H12O2S

Isopropyl phenyl sulfone

  • Molecular FormulaC9H12O2S
  • Average mass184.255 Da
  • Monoisotopic mass184.055801 Da
  • ChemSpider ID172666

More details:






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

(Isopropylsulfonyl)benzene [ACD/IUPAC Name]
(Isopropylsulfonyl)benzène [French] [ACD/IUPAC Name]
(Isopropylsulfonyl)benzol [German] [ACD/IUPAC Name]
Benzene, [(1-methylethyl)sulfonyl]- [ACD/Index Name]
Isopropyl phenyl sulfone
(propane-2-sulfonyl)benzene
4-06-00-01471 [Beilstein]
4238-09-9 [RN]
Benzene, ((1-methylethyl)sulfonyl)-
Benzene, ((1-methylethyl)sulfonyl)- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2045840 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 317.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 172.1±13.1 °C
Index of Refraction: 1.513
Molar Refractivity: 49.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.89
ACD/KOC (pH 5.5): 138.54
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.89
ACD/KOC (pH 7.4): 138.54
Polar Surface Area: 43 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 164.6±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00143  (Modified Grain method)
    Subcooled liquid VP: 0.00357 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):  2907
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3588.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.193E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -4.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7879
   Biowin2 (Non-Linear Model)     :   0.8995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8140  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5868  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1552
   Biowin6 (MITI Non-Linear Model):   0.0950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2521
 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):  0.476 Pa (0.00357 mm Hg)
  Log Koa (Koawin est  ): 5.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.3E-006 
       Octanol/air (Koa) model:  8.05E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000228 
       Mackay model           :  0.000504 
       Octanol/air (Koa) model:  6.44E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8834 E-12 cm3/molecule-sec
      Half-Life =     0.673 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.081 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000366 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  379.5
      Log Koc:  2.579 

 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 = 0.433 (BCF = 2.711)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      362.6  hours   (15.11 days)
    Half-Life from Model Lake :       4070  hours   (169.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.71            16.2         1000       
   Water     38.4            360          1000       
   Soil      59.8            720          1000       
   Sediment  0.0898          3.24e+003    0          
     Persistence Time: 384 hr




                    

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