ChemSpider 2D Image | benzyl phenyl sulfone | C13H12O2S

benzyl phenyl sulfone

  • Molecular FormulaC13H12O2S
  • Average mass232.298 Da
  • Monoisotopic mass232.055801 Da
  • ChemSpider ID69027

More details:






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

(Benzylsulfonyl)benzene [ACD/IUPAC Name]
(Benzylsulfonyl)benzène [French] [ACD/IUPAC Name]
(Benzylsulfonyl)benzol [German] [ACD/IUPAC Name]
3112-88-7 [RN]
Benzene, ((phenylmethyl)sulfonyl)-, (9CI)
Benzene, [(phenylmethyl)sulfonyl]- [ACD/Index Name]
benzyl phenyl sulfone
MFCD00025040 [MDL number]
phenyl benzyl sulfone
((Phenylmethyl)sulfonyl)benzene
More...

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

AI3-08944 [DBID]
BRN 2049938 [DBID]
CCRIS 4693 [DBID]
Maybridge4_001972 [DBID]
NSC 15407 [DBID]
NSC15407 [DBID]
ZINC00163130 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-35797]
    • Safety:

      20/21/22 Novochemy [NC-35797]
      20/21/36/37/39 Novochemy [NC-35797]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L04201
      GHS07; GHS09 Novochemy [NC-35797]
      H332; H403 Novochemy [NC-35797]
      P301+P310; P337+P313 Novochemy [NC-35797]
      Warning Novochemy [NC-35797]
      Xn Novochemy [NC-35797]
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 421.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 263.1±16.7 °C
Index of Refraction: 1.592
Molar Refractivity: 64.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.56
ACD/KOC (pH 5.5): 448.57
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.56
ACD/KOC (pH 7.4): 448.57
Polar Surface Area: 43 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 191.9±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) =  2.27
    Log Kow (Exper. database match) =  2.05
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-006  (Modified Grain method)
    MP  (exp database):  146 deg C
    Subcooled liquid VP: 5.98E-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):  525.1
       log Kow used: 2.05 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.061E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (exp database)
  Log Kaw used:  -5.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8931
   Biowin2 (Non-Linear Model)     :   0.9647
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7298  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5224  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0475
   Biowin6 (MITI Non-Linear Model):   0.0430
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3108
 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):  0.00797 Pa (5.98E-005 mm Hg)
  Log Koa (Koawin est  ): 7.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000376 
       Octanol/air (Koa) model:  6.67E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0134 
       Mackay model           :  0.0292 
       Octanol/air (Koa) model:  0.000533 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5471 E-12 cm3/molecule-sec
      Half-Life =     0.852 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.230 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5181
      Log Koc:  3.714 

 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 = 0.878 (BCF = 7.56)
       log Kow used: 2.05 (expkow database)

 Volatilization from Water:
    Henry LC:  1.01E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8837  hours   (368.2 days)
    Half-Life from Model Lake : 9.653E+004  hours   (4022 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.48            20.5         1000       
   Water     26.1            900          1000       
   Soil      73.3            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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