ChemSpider 2D Image | 3-Methylbutyl ({[4-(2-methyl-2-propanyl)phenyl]sulfonyl}amino)(phenyl)acetate | C23H31NO4S

3-Methylbutyl ({[4-(2-methyl-2-propanyl)phenyl]sulfonyl}amino)(phenyl)acetate

  • Molecular FormulaC23H31NO4S
  • Average mass417.561 Da
  • Monoisotopic mass417.197388 Da
  • ChemSpider ID4101179

More details:

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

({[4-(2-Méthyl-2-propanyl)phényl]sulfonyl}amino)(phényl)acétate de 3-méthylbutyle [French] [ACD/IUPAC Name]
3-Methylbutyl ({[4-(2-methyl-2-propanyl)phenyl]sulfonyl}amino)(phenyl)acetate [ACD/IUPAC Name]
3-Methylbutyl-({[4-(2-methyl-2-propanyl)phenyl]sulfonyl}amino)(phenyl)acetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, α-[[[4-(1,1-dimethylethyl)phenyl]sulfonyl]amino]-, 3-methylbutyl ester [ACD/Index Name]
1008052-59-2 [RN]
3-methylbutyl {[(4-tert-butylphenyl)sulfonyl]amino}(phenyl)acetate
3-methylbutyl 2-({[4-(tert-butyl)phenyl]sulfonyl}amino)-2-phenylacetate
3-methylbutyl 2-(4-tert-butylbenzenesulfonamido)-2-phenylacetate
3-methylbutyl 2-[(4-tert-butylphenyl)sulfonylamino]-2-phenylacetate
isopentyl 2-(4-(tert-butyl)phenylsulfonamido)-2-phenylacetate
More...

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

A3606/0152822 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 530.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 274.8±32.9 °C
    Index of Refraction: 1.541
    Molar Refractivity: 116.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.69
    ACD/LogD (pH 5.5): 5.40
    ACD/BCF (pH 5.5): 7495.37
    ACD/KOC (pH 5.5): 20659.84
    ACD/LogD (pH 7.4): 5.39
    ACD/BCF (pH 7.4): 7306.65
    ACD/KOC (pH 7.4): 20139.69
    Polar Surface Area: 81 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 41.5±3.0 dyne/cm
    Molar Volume: 371.1±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-010  (Modified Grain method)
    Subcooled liquid VP: 2.34E-008 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):  0.02593
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026524 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.831E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -5.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6671
   Biowin2 (Non-Linear Model)     :   0.7746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2265  (months      )
   Biowin4 (Primary Survey Model) :   3.3257  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0043
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4456
 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):  3.12E-006 Pa (2.34E-008 mm Hg)
  Log Koa (Koawin est  ): 11.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.6111 E-12 cm3/molecule-sec
      Half-Life =     0.607 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.288 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.955E+005
      Log Koc:  5.470 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.637E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.876  years  
  Kb Half-Life at pH 7:      28.760  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.775 (BCF = 5955)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.198E+004  hours   (1749 days)
    Half-Life from Model Lake : 4.581E+005  hours   (1.909E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       0.0952          14.6         1000       
   Water     3.4             1.44e+003    1000       
   Soil      46.1            2.88e+003    1000       
   Sediment  50.4            1.3e+004     0          
     Persistence Time: 3.95e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement