ChemSpider 2D Image | 2-(4-METHYLBENZENESULFONYL)BENZALDEHYDE | C14H12O3S

2-(4-METHYLBENZENESULFONYL)BENZALDEHYDE

  • Molecular FormulaC14H12O3S
  • Average mass260.308 Da
  • Monoisotopic mass260.050720 Da
  • ChemSpider ID782140

More details:

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

171503-27-8 [RN]
2-(4-METHYLBENZENESULFONYL)BENZALDEHYDE
2-[(4-Methylphenyl)sulfonyl]benzaldehyd [German] [ACD/IUPAC Name]
2-[(4-Methylphenyl)sulfonyl]benzaldehyde [ACD/IUPAC Name]
2-[(4-Méthylphényl)sulfonyl]benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 2-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
2-(4-methylphenyl)sulfonylbenzaldehyde
2-tosylbenzaldehyde
CS-12141

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

MFCD03998747 [DBID]
ZINC00471046 [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: 453.5±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 287.3±19.4 °C
    Index of Refraction: 1.595
    Molar Refractivity: 69.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 50.20
    ACD/KOC (pH 5.5): 574.12
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 50.20
    ACD/KOC (pH 7.4): 574.12
    Polar Surface Area: 60 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 205.7±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-007  (Modified Grain method)
    Subcooled liquid VP: 6.12E-006 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):  73.14
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.86E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.405E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -7.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9629
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5714  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6003  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4563
   Biowin6 (MITI Non-Linear Model):   0.2734
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1766
 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):  0.000816 Pa (6.12E-006 mm Hg)
  Log Koa (Koawin est  ): 10.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00368 
       Octanol/air (Koa) model:  0.00649 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.117 
       Mackay model           :  0.227 
       Octanol/air (Koa) model:  0.342 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3137 E-12 cm3/molecule-sec
      Half-Life =     0.584 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.009 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  947.7
      Log Koc:  2.977 

 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 = 1.511 (BCF = 32.44)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  6.86E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.377E+006  hours   (5.738E+004 days)
    Half-Life from Model Lake : 1.502E+007  hours   (6.259E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.00611         14           1000       
   Water     13.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.231           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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