ChemSpider 2D Image | ticolubant | C23H19Cl2NO3S

ticolubant

  • Molecular FormulaC23H19Cl2NO3S
  • Average mass460.373 Da
  • Monoisotopic mass459.046265 Da
  • ChemSpider ID4945763

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[6-{[(2,6-Dichlorophenyl)sulfanyl]methyl}-3-(2-phenylethoxy)-2-pyridinyl]acrylic acid [ACD/IUPAC Name]
(2E)-3-[6-{[(2,6-dichlorophenyl)sulfanyl]methyl}-3-(2-phenylethoxy)pyridin-2-yl]prop-2-enoic acid
(2E)-3-[6-{[(2,6-dichlorophenyl)thio]methyl}-3-(2-phenylethoxy)pyridin-2-yl]acrylic acid
(2E)-3-[6-{[(2,6-Dichlorphenyl)sulfanyl]methyl}-3-(2-phenylethoxy)-2-pyridinyl]acrylsäure [German] [ACD/IUPAC Name]
154413-61-3 [RN]
2-Propenoic acid, 3-[6-[[(2,6-dichlorophenyl)thio]methyl]-3-(2-phenylethoxy)-2-pyridinyl]-, (2E)- [ACD/Index Name]
Acide (2E)-3-[6-{[(2,6-dichlorophényl)sulfanyl]méthyl}-3-(2-phényléthoxy)-2-pyridinyl]acrylique [French] [ACD/IUPAC Name]
C1FRU4800P
ticolubant [INN] [USAN]
ticolubant [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7570 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 621.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.8±3.0 kJ/mol
Flash Point: 329.6±31.5 °C
Index of Refraction: 1.669
Molar Refractivity: 122.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.48
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 55.08
ACD/KOC (pH 5.5): 111.24
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 4.63
ACD/KOC (pH 7.4): 9.36
Polar Surface Area: 85 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 66.8±5.0 dyne/cm
Molar Volume: 328.9±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) =  6.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-013  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  0.005369
       log Kow used: 6.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0041914 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 :   1.39E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.935E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.76  (KowWin est)
  Log Kaw used:  -14.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3963
   Biowin2 (Non-Linear Model)     :   0.0193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8081  (months      )
   Biowin4 (Primary Survey Model) :   3.2332  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2697
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0511
 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):  2.15E-008 Pa (1.61E-010 mm Hg)
  Log Koa (Koawin est  ): 21.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  140 
       Octanol/air (Koa) model:  2.48E+008 
   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 =  48.4126 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  51.0726 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.651 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.513 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  8.957E+005
      Log Koc:  5.952 

 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: 6.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.038E+012  hours   (3.766E+011 days)
    Half-Life from Model Lake : 9.859E+013  hours   (4.108E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.93  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       2.99e-006       4.41         1000       
   Water     1.4             1.44e+003    1000       
   Soil      43.7            2.88e+003    1000       
   Sediment  54.9            1.3e+004     0          
     Persistence Time: 6.01e+003 hr

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