ChemSpider 2D Image | 5-({Isobutyl[4-(2-methyl-2-propanyl)benzoyl]amino}methyl)-2-methoxyphenyl ethanesulfonate | C25H35NO5S

5-({Isobutyl[4-(2-methyl-2-propanyl)benzoyl]amino}methyl)-2-methoxyphenyl ethanesulfonate

  • Molecular FormulaC25H35NO5S
  • Average mass461.614 Da
  • Monoisotopic mass461.223602 Da
  • ChemSpider ID4243275

More details:

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

5-({Isobutyl[4-(2-methyl-2-propanyl)benzoyl]amino}methyl)-2-methoxyphenyl ethanesulfonate [ACD/IUPAC Name]
5-({Isobutyl[4-(2-methyl-2-propanyl)benzoyl]amino}methyl)-2-methoxyphenyl-ethansulfonat [German] [ACD/IUPAC Name]
Éthanesulfonate de 5-({isobutyl[4-(2-méthyl-2-propanyl)benzoyl]amino}méthyl)-2-méthoxyphényle [French] [ACD/IUPAC Name]
Ethanesulfonic acid, 5-[[[4-(1,1-dimethylethyl)benzoyl](2-methylpropyl)amino]methyl]-2-methoxyphenyl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 616.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 326.9±31.5 °C
Index of Refraction: 1.540
Molar Refractivity: 127.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1930.21
ACD/KOC (pH 5.5): 7824.07
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1930.21
ACD/KOC (pH 7.4): 7824.07
Polar Surface Area: 81 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 407.6±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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-012  (Modified Grain method)
    Subcooled liquid VP: 6E-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):  0.01797
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0029006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.856E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -11.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6859
   Biowin2 (Non-Linear Model)     :   0.4183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8546  (months      )
   Biowin4 (Primary Survey Model) :   3.3108  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2188
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2342
 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):  8E-008 Pa (6E-010 mm Hg)
  Log Koa (Koawin est  ): 17.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.5 
       Octanol/air (Koa) model:  2.48E+004 
   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 =  78.8301 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.403E+005
      Log Koc:  5.532 

 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 = 3.669 (BCF = 4661)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.113E+010  hours   (4.638E+008 days)
    Half-Life from Model Lake : 1.214E+011  hours   (5.06E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       0.000785        3.26         1000       
   Water     3.41            1.44e+003    1000       
   Soil      56.7            2.88e+003    1000       
   Sediment  39.9            1.3e+004     0          
     Persistence Time: 4.59e+003 hr

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