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Search term: MF = 'C_{21}H_{18}O_{4}S'
ChemSpider 2D Image | 4-[(4-Hydroxyphenyl)sulfanyl]phenyl 4-ethoxybenzoate | C21H18O4S

4-[(4-Hydroxyphenyl)sulfanyl]phenyl 4-ethoxybenzoate

  • Molecular FormulaC21H18O4S
  • Average mass366.430 Da
  • Monoisotopic mass366.092590 Da
  • ChemSpider ID1037625

More details:

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

4-[(4-Hydroxyphenyl)sulfanyl]phenyl 4-ethoxybenzoate [ACD/IUPAC Name]
4-[(4-Hydroxyphenyl)sulfanyl]phenyl-4-ethoxybenzoat [German] [ACD/IUPAC Name]
4-Éthoxybenzoate de 4-[(4-hydroxyphényl)sulfanyl]phényle [French] [ACD/IUPAC Name]
Benzoic acid, 4-ethoxy-, 4-[(4-hydroxyphenyl)thio]phenyl ester [ACD/Index Name]
[4-(4-hydroxyphenyl)sulfanylphenyl] 4-ethoxybenzoate
4-((4-hydroxyphenyl)thio)phenyl 4-ethoxybenzoate
791832-63-8 [RN]
AC1LO7A3
AGN-PC-0K2DD3
GINZKZVHGTWIJH-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-548/43179537 [DBID]
ZINC01017081 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 575.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 301.7±28.7 °C
    Index of Refraction: 1.664
    Molar Refractivity: 103.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.99
    ACD/LogD (pH 5.5): 5.18
    ACD/BCF (pH 5.5): 5102.74
    ACD/KOC (pH 5.5): 15690.05
    ACD/LogD (pH 7.4): 5.18
    ACD/BCF (pH 7.4): 5058.41
    ACD/KOC (pH 7.4): 15553.74
    Polar Surface Area: 81 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 62.2±5.0 dyne/cm
    Molar Volume: 278.2±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-011  (Modified Grain method)
    Subcooled liquid VP: 4.61E-009 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):  0.4281
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.90368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.530E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -10.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9950
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5279  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6648  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3736
   Biowin6 (MITI Non-Linear Model):   0.1295
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0679
 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):  6.15E-007 Pa (4.61E-009 mm Hg)
  Log Koa (Koawin est  ): 16.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.88 
       Octanol/air (Koa) model:  2.64E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.6179 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.308 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.454E+005
      Log Koc:  5.390 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.354E-001  L/mol-sec
  Kb Half-Life at pH 8:      59.236  days   
  Kb Half-Life at pH 7:       1.622  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.484 (BCF = 3050)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.834E+009  hours   (7.643E+007 days)
    Half-Life from Model Lake : 2.001E+010  hours   (8.338E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       0.00083         4.62         1000       
   Water     5.84            900          1000       
   Soil      61.5            1.8e+003     1000       
   Sediment  32.6            8.1e+003     0          
     Persistence Time: 2.66e+003 hr

    Click to predict properties on the Chemicalize site


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