ChemSpider 2D Image | (4-{[(2E)-3-(2-Chlorophenyl)-3-phenyl-2-propen-1-yl]sulfanyl}phenoxy)acetic acid | C23H19ClO3S

(4-{[(2E)-3-(2-Chlorophenyl)-3-phenyl-2-propen-1-yl]sulfanyl}phenoxy)acetic acid

  • Molecular FormulaC23H19ClO3S
  • Average mass410.913 Da
  • Monoisotopic mass410.074341 Da
  • ChemSpider ID8652121

  • Double-bond stereo - Double-bond stereo

More details:

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

(4-{[(2E)-3-(2-Chlorophenyl)-3-phenyl-2-propen-1-yl]sulfanyl}phenoxy)acetic acid [ACD/IUPAC Name]
(4-{[(2E)-3-(2-Chlorphenyl)-3-phenyl-2-propen-1-yl]sulfanyl}phenoxy)essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[4-[[(2E)-3-(2-chlorophenyl)-3-phenyl-2-propen-1-yl]thio]phenoxy]- [ACD/Index Name]
Acide (4-{[(2E)-3-(2-chlorophényl)-3-phényl-2-propén-1-yl]sulfanyl}phénoxy)acétique [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 587.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 309.2±30.1 °C
Index of Refraction: 1.667
Molar Refractivity: 115.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.24
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 168.78
ACD/KOC (pH 5.5): 292.69
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 8.85
ACD/KOC (pH 7.4): 15.36
Polar Surface Area: 72 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 61.3±5.0 dyne/cm
Molar Volume: 309.4±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-012  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  0.04792
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010866 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.54E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.002E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -10.409  (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)         :   0.7022
   Biowin2 (Non-Linear Model)     :   0.4622
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4130  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0841
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2454
 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):  2.17E-007 Pa (1.63E-009 mm Hg)
  Log Koa (Koawin est  ): 16.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.8 
       Octanol/air (Koa) model:  6.44E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.3078 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.113 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   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    :  2.999E+005
      Log Koc:  5.477 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  9.54E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.244E+009  hours   (5.184E+007 days)
    Half-Life from Model Lake : 1.357E+010  hours   (5.655E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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       0.00157         0.156        1000       
   Water     3.66            900          1000       
   Soil      41.7            1.8e+003     1000       
   Sediment  54.6            8.1e+003     0          
     Persistence Time: 2.83e+003 hr

Click to predict properties on the Chemicalize site


Advertisement