ChemSpider 2D Image | 1-(2,5-Dimethoxyphenyl)-2-propanyl 4-methylbenzenesulfonate | C18H22O5S

1-(2,5-Dimethoxyphenyl)-2-propanyl 4-methylbenzenesulfonate

  • Molecular FormulaC18H22O5S
  • Average mass350.429 Da
  • Monoisotopic mass350.118805 Da
  • ChemSpider ID9188730

More details:

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

1-(2,5-Dimethoxyphenyl)-2-propanyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
1-(2,5-Dimethoxyphenyl)-2-propanyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
4-Méthylbenzènesulfonate de 1-(2,5-diméthoxyphényl)-2-propanyle [French] [ACD/IUPAC Name]
Benzeneethanol, 2,5-dimethoxy-α-methyl-, 4-methylbenzenesulfonate [ACD/Index Name]
1-(2,5-dimethoxyphenyl)propan-2-yl 4-methylbenzene-1-sulfonate
77404-73-0 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 496.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 253.8±27.3 °C
Index of Refraction: 1.543
Molar Refractivity: 93.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 391.33
ACD/KOC (pH 5.5): 2496.57
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 391.33
ACD/KOC (pH 7.4): 2496.57
Polar Surface Area: 70 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 295.9±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-008  (Modified Grain method)
    Subcooled liquid VP: 4.48E-007 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):  1.462
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22144 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.248E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -7.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9539
   Biowin2 (Non-Linear Model)     :   0.9755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1588  (months      )
   Biowin4 (Primary Survey Model) :   3.3593  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0539
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3740
 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):  5.97E-005 Pa (4.48E-007 mm Hg)
  Log Koa (Koawin est  ): 11.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0502 
       Octanol/air (Koa) model:  0.236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.645 
       Mackay model           :  0.801 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.0910 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.464 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.723 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.972E+004
      Log Koc:  4.473 

 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 = 2.568 (BCF = 369.9)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.474E+006  hours   (1.031E+005 days)
    Half-Life from Model Lake : 2.699E+007  hours   (1.125E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.00649         4.93         1000       
   Water     8.39            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.49            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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