ChemSpider 2D Image | 4-[Dimethyl(phenyl)silyl]-5-hexen-1-yl 4-acetamidobenzenesulfonate | C22H29NO4SSi

4-[Dimethyl(phenyl)silyl]-5-hexen-1-yl 4-acetamidobenzenesulfonate

  • Molecular FormulaC22H29NO4SSi
  • Average mass431.621 Da
  • Monoisotopic mass431.158661 Da
  • ChemSpider ID165798

More details:

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

4-[Dimethyl(phenyl)silyl]-5-hexen-1-yl 4-acetamidobenzenesulfonate [ACD/IUPAC Name]
4-[Dimethyl(phenyl)silyl]-5-hexen-1-yl-4-acetamidobenzolsulfonat [German] [ACD/IUPAC Name]
4-Acétamidobenzènesulfonate de 4-[diméthyl(phényl)silyl]-5-hexén-1-yle [French] [ACD/IUPAC Name]
Benzenesulfonic acid, 4-(acetylamino)-, 4-(dimethylphenylsilyl)-5-hexen-1-yl ester [ACD/Index Name]
158069-32-0 [RN]
161717-97-1 [RN]
19519-71-2 [RN]
4-(Dimethyl(phenyl)silyl)hex-5-en-1-yl 4-acetamidobenzenesulfonate
4-(Dimethylphenylsilyl)-5-hexenyl 4-(acetylamino)benzenesulfonate
4-[DIMETHYL(PHENYL)SILYL]HEX-5-EN-1-YL 4-(ACETYLAMINO)BENZENESULFONATE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 603.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 318.5±31.5 °C
Index of Refraction: 1.558
Molar Refractivity: 120.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 8997.04
ACD/KOC (pH 5.5): 23546.94
ACD/LogD (pH 7.4): 5.51
ACD/BCF (pH 7.4): 8997.04
ACD/KOC (pH 7.4): 23546.94
Polar Surface Area: 81 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 42.8±5.0 dyne/cm
Molar Volume: 374.1±5.0 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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-012  (Modified Grain method)
    Subcooled liquid VP: 4.7E-010 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):  0.02374
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.076562 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.24E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.641E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -10.669  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8803
   Biowin2 (Non-Linear Model)     :   0.7974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2131  (months      )
   Biowin4 (Primary Survey Model) :   3.4353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2540
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9196
 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):  6.27E-008 Pa (4.7E-010 mm Hg)
  Log Koa (Koawin est  ): 16.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.9 
       Octanol/air (Koa) model:  6.44E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.5607 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.417 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.515E+005
      Log Koc:  5.400 

 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 = 3.730 (BCF = 5372)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.321E+009  hours   (9.672E+007 days)
    Half-Life from Model Lake : 2.532E+010  hours   (1.055E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.97  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       0.00428         5.27         1000       
   Water     3.17            1.44e+003    1000       
   Soil      54.2            2.88e+003    1000       
   Sediment  42.6            1.3e+004     0          
     Persistence Time: 4.66e+003 hr

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