ChemSpider 2D Image | Ethyl 4-[(1Z)-2-(4,4-dimethyl-3,4-dihydro-2H-thiochromen-6-yl)-1-propen-1-yl]benzoate | C23H26O2S

Ethyl 4-[(1Z)-2-(4,4-dimethyl-3,4-dihydro-2H-thiochromen-6-yl)-1-propen-1-yl]benzoate

  • Molecular FormulaC23H26O2S
  • Average mass366.516 Da
  • Monoisotopic mass366.165344 Da
  • ChemSpider ID4944232
  • Double-bond stereo - Double-bond stereo


More details:






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

4-[(1Z)-2-(4,4-Diméthyl-3,4-dihydro-2H-thiochromén-6-yl)-1-propén-1-yl]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(1Z)-2-(3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl)-1-propen-1-yl]-, ethyl ester [ACD/Index Name]
Ethyl 4-[(1Z)-2-(4,4-dimethyl-3,4-dihydro-2H-thiochromen-6-yl)-1-propen-1-yl]benzoate [ACD/IUPAC Name]
Ethyl-4-[(1Z)-2-(4,4-dimethyl-3,4-dihydro-2H-thiochromen-6-yl)-1-propen-1-yl]benzoat [German] [ACD/IUPAC Name]
88579-35-5 [RN]
Edtcpb
ethyl 4-(2-(4,4-dimethylthiochroman-6-yl)propenyl)benzoate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 494.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 236.7±16.7 °C
Index of Refraction: 1.597
Molar Refractivity: 113.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.14
ACD/LogD (pH 5.5): 7.22
ACD/BCF (pH 5.5): 179408.63
ACD/KOC (pH 5.5): 200575.36
ACD/LogD (pH 7.4): 7.22
ACD/BCF (pH 7.4): 179408.63
ACD/KOC (pH 7.4): 200575.36
Polar Surface Area: 52 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 331.6±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) =  7.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.14E-009  (Modified Grain method)
    Subcooled liquid VP: 3.96E-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):  0.001082
       log Kow used: 7.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.074E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.80  (KowWin est)
  Log Kaw used:  -5.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5633
   Biowin2 (Non-Linear Model)     :   0.5400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3173  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3945  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1873
   Biowin6 (MITI Non-Linear Model):   0.0336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6002
 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):  5.28E-005 Pa (3.96E-007 mm Hg)
  Log Koa (Koawin est  ): 13.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0568 
       Octanol/air (Koa) model:  6.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.672 
       Mackay model           :  0.82 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.1768 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.124 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): 0.746 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.117E+005
      Log Koc:  5.909 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.159E-002  L/mol-sec
  Kb Half-Life at pH 8:     192.878  days   
  Kb Half-Life at pH 7:       5.281  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.720 (BCF = 5247)
       log Kow used: 7.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.038E+004  hours   (849.2 days)
    Half-Life from Model Lake : 2.225E+005  hours   (9271 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00241         0.156        1000       
   Water     1.94            900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.09e+003 hr




                    

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