ChemSpider 2D Image | Methyl 2-([(4-methylphenyl)sulfonyl]{[(2-methyl-2-propanyl)oxy]carbonyl}amino)acrylate | C16H21NO6S

Methyl 2-([(4-methylphenyl)sulfonyl]{[(2-methyl-2-propanyl)oxy]carbonyl}amino)acrylate

  • Molecular FormulaC16H21NO6S
  • Average mass355.406 Da
  • Monoisotopic mass355.108948 Da
  • ChemSpider ID9134410

More details:

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

2-([(4-Méthylphényl)sulfonyl]{[(2-méthyl-2-propanyl)oxy]carbonyl}amino)acrylate de méthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 2-[[(1,1-dimethylethoxy)carbonyl][(4-methylphenyl)sulfonyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-([(4-methylphenyl)sulfonyl]{[(2-methyl-2-propanyl)oxy]carbonyl}amino)acrylate [ACD/IUPAC Name]
Methyl-2-([(4-methylphenyl)sulfonyl]{[(2-methyl-2-propanyl)oxy]carbonyl}amino)acrylat [German] [ACD/IUPAC Name]
219851-87-3 [RN]
methyl 2-((N-(tert-butoxycarbonyl)-4-methylphenyl)sulfonamido)acrylate
Methyl 2-(N-(tert-butoxycarbonyl)-4-MethylphenylsulfonaMido)acrylate
methyl 2-[N-(tert-butoxycarbonyl)-4-methylbenzenesulfonamido]prop-2-enoate
methyl 2-{N-[(tert-butoxy)carbonyl]-4-methylbenzenesulfonamido}prop-2-enoate
MFCD28579812
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 457.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 230.4±31.5 °C
    Index of Refraction: 1.529
    Molar Refractivity: 89.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 81.05
    ACD/KOC (pH 5.5): 808.93
    ACD/LogD (pH 7.4): 2.81
    ACD/BCF (pH 7.4): 81.05
    ACD/KOC (pH 7.4): 808.93
    Polar Surface Area: 98 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 288.7±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-007  (Modified Grain method)
    Subcooled liquid VP: 3.39E-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):  9.922
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0573 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.851E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -7.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6233
   Biowin2 (Non-Linear Model)     :   0.7100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2670  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3420  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1545
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5451
 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):  0.000452 Pa (3.39E-006 mm Hg)
  Log Koa (Koawin est  ): 10.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00664 
       Octanol/air (Koa) model:  0.00724 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.193 
       Mackay model           :  0.347 
       Octanol/air (Koa) model:  0.367 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4377 E-12 cm3/molecule-sec
      Half-Life =     0.693 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.314 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.27 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1147
      Log Koc:  3.059 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.403E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.455  years  
  Kb Half-Life at pH 7:      64.549  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.791 (BCF = 61.81)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.665E+005  hours   (3.194E+004 days)
    Half-Life from Model Lake : 8.362E+006  hours   (3.484E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.0135          15           1000       
   Water     12.3            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.483           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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