ChemSpider 2D Image | 4-[(1E)-2-(2,2,4,4-Tetramethyl-3,4-dihydro-2H-thiochromen-6-yl)-1-propen-1-yl]benzoic acid | C23H26O2S

4-[(1E)-2-(2,2,4,4-Tetramethyl-3,4-dihydro-2H-thiochromen-6-yl)-1-propen-1-yl]benzoic acid

  • Molecular FormulaC23H26O2S
  • Average mass366.516 Da
  • Monoisotopic mass366.165344 Da
  • ChemSpider ID10221146

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(1E)-2-(2,2,4,4-Tetramethyl-3,4-dihydro-2H-thiochromen-6-yl)-1-propen-1-yl]benzoesäure [German] [ACD/IUPAC Name]
4-[(1E)-2-(2,2,4,4-Tetramethyl-3,4-dihydro-2H-thiochromen-6-yl)-1-propen-1-yl]benzoic acid [ACD/IUPAC Name]
4-[(1E)-2-(2,2,4,4-tetramethyl-3,4-dihydro-2H-thiochromen-6-yl)prop-1-en-1-yl]benzoic acid
Acide 4-[(1E)-2-(2,2,4,4-tétraméthyl-3,4-dihydro-2H-thiochromén-6-yl)-1-propén-1-yl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(1E)-2-(3,4-dihydro-2,2,4,4-tetramethyl-2H-1-benzothiopyran-6-yl)-1-propen-1-yl]- [ACD/Index Name]
4-[2-(2,2,4,4-Tetramethyl-thiochroman-6-yl)-propenyl]-benzoic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 509.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 261.9±30.1 °C
Index of Refraction: 1.604
Molar Refractivity: 112.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.14
ACD/LogD (pH 5.5): 6.04
ACD/BCF (pH 5.5): 11398.63
ACD/KOC (pH 5.5): 12213.31
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 297.12
ACD/KOC (pH 7.4): 318.36
Polar Surface Area: 63 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 328.2±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) =  8.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-010  (Modified Grain method)
    Subcooled liquid VP: 5.22E-008 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):  0.0004681
       log Kow used: 8.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00037521 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 :   2.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.264E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.22  (KowWin est)
  Log Kaw used:  -8.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3821
   Biowin2 (Non-Linear Model)     :   0.0384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0528  (months      )
   Biowin4 (Primary Survey Model) :   3.0198  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2194
   Biowin6 (MITI Non-Linear Model):   0.0264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8262
 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):  6.96E-006 Pa (5.22E-008 mm Hg)
  Log Koa (Koawin est  ): 16.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.431 
       Octanol/air (Koa) model:  4.38E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.4951 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.228 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): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.955E+005
      Log Koc:  5.291 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.916E+006  hours   (2.048E+005 days)
    Half-Life from Model Lake : 5.363E+007  hours   (2.235E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00141         0.157        1000       
   Water     1.37            1.44e+003    1000       
   Soil      31.2            2.88e+003    1000       
   Sediment  67.4            1.3e+004     0          
     Persistence Time: 4.82e+003 hr

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