ChemSpider 2D Image | α-Tosyl-(3,4-dimethoxybenzyl)isocyanide | C17H17NO4S

α-Tosyl-(3,4-dimethoxybenzyl)isocyanide

  • Molecular FormulaC17H17NO4S
  • Average mass331.386 Da
  • Monoisotopic mass331.087830 Da
  • ChemSpider ID2052144

More details:

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

(3,4-Dimethoxyphenyl)(isocyano)methyl 4-methylphenyl sulfone
4-[Isocyano-(toluene-4-sulfonyl)-methyl]-1,2-dimethoxy-benzene
4-{Isocyan[(4-methylphenyl)sulfonyl]methyl}-1,2-dimethoxybenzol
4-{Isocyano[(4-methylphenyl)sulfonyl]methyl}-1,2-dimethoxybenzene [ACD/IUPAC Name]
4-{Isocyano[(4-méthylphényl)sulfonyl]méthyl}-1,2-diméthoxybenzène [French] [ACD/IUPAC Name]
4-{Isocyano[(4-methylphenyl)sulfonyl]methyl}-1,2-dimethoxybenzol [German] [ACD/IUPAC Name]
71146-67-3 [RN]
943614-50-4 [RN]
Benzene, 4-[isocyano[(4-methylphenyl)sulfonyl]methyl]-1,2-dimethoxy- [ACD/Index Name]
α-Tosyl-(3,4-dimethoxybenzyl)isocyanide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations:
    ACD/LogP:
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 65 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-007  (Modified Grain method)
    Subcooled liquid VP: 3.12E-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):  66.97
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.204E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -8.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9083
   Biowin2 (Non-Linear Model)     :   0.9670
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2758  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4553  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2068
   Biowin6 (MITI Non-Linear Model):   0.0499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0263
 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):  0.000416 Pa (3.12E-006 mm Hg)
  Log Koa (Koawin est  ): 10.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00721 
       Octanol/air (Koa) model:  0.00796 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.207 
       Mackay model           :  0.366 
       Octanol/air (Koa) model:  0.389 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.1461 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.065 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.286 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7416
      Log Koc:  3.870 

 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 = 1.174 (BCF = 14.91)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.25E+006  hours   (2.188E+005 days)
    Half-Life from Model Lake : 5.728E+007  hours   (2.387E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.00224         4.13         1000       
   Water     16.8            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.122           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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