ChemSpider 2D Image | MFCD00027030 | C25H35NO5S

MFCD00027030

  • Molecular FormulaC25H35NO5S
  • Average mass461.614 Da
  • Monoisotopic mass461.223602 Da
  • ChemSpider ID3719915

More details:

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

2,4-Bis(2-methyl-2-butanyl)phenyl 3-acetamido-4-methoxybenzenesulfonate [ACD/IUPAC Name]
2,4-Bis(2-methyl-2-butanyl)phenyl-3-acetamido-4-methoxybenzolsulfonat [German] [ACD/IUPAC Name]
2,4-DI(TERT-PENTYL)PHENYL 3-ACETAMIDO-4-METHOXYBENZENE SULFONATE
2,4-ditert-pentylphenyl 3-(acetylamino)-4-methoxybenzenesulfonate
3-Acétamido-4-méthoxybenzènesulfonate de 2,4-bis(2-méthyl-2-butanyl)phényle [French] [ACD/IUPAC Name]
Benzenesulfonic acid, 3-(acetylamino)-4-methoxy-, 2,4-bis(1,1-dimethylpropyl)phenyl ester [ACD/Index Name]
MFCD00027030

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

Density: 1.1±0.1 g/cm3
Boiling Point: 579.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 304.4±30.1 °C
Index of Refraction: 1.541
Molar Refractivity: 127.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.62
ACD/LogD (pH 5.5): 6.39
ACD/BCF (pH 5.5): 41999.19
ACD/KOC (pH 5.5): 70941.16
ACD/LogD (pH 7.4): 6.39
ACD/BCF (pH 7.4): 41999.33
ACD/KOC (pH 7.4): 70941.39
Polar Surface Area: 90 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 406.6±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) =  6.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-013  (Modified Grain method)
    Subcooled liquid VP: 7.01E-011 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):  0.004742
       log Kow used: 6.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00037173 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.446E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.35  (KowWin est)
  Log Kaw used:  -11.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5020
   Biowin2 (Non-Linear Model)     :   0.1137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6425  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1574  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0527
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3794
 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):  9.35E-009 Pa (7.01E-011 mm Hg)
  Log Koa (Koawin est  ): 17.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  321 
       Octanol/air (Koa) model:  5.68E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.5865 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.415 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.211E+005
      Log Koc:  5.345 

 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 = 4.190 (BCF = 1.55e+004)
       log Kow used: 6.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.308E+009  hours   (2.212E+008 days)
    Half-Life from Model Lake :  5.79E+010  hours   (2.413E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.19  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.41  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       0.00423         6.83         1000       
   Water     0.927           4.32e+003    1000       
   Soil      54.8            8.64e+003    1000       
   Sediment  44.3            3.89e+004    0          
     Persistence Time: 1.31e+004 hr

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