ChemSpider 2D Image | MFCD03091203 | C24H27NO4S

MFCD03091203

  • Molecular FormulaC24H27NO4S
  • Average mass425.540 Da
  • Monoisotopic mass425.166077 Da
  • ChemSpider ID4825225

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[4-(2-Méthyl-2-propanyl)phényl]acrylate de 4-{(E)-[(1,1-dioxydotétrahydro-3-thiophényl)imino]méthyl}phényle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-[4-(1,1-dimethylethyl)phenyl]-, 4-[(E)-[(tetrahydro-1,1-dioxido-3-thienyl)imino]methyl]phenyl ester, (2E)- [ACD/Index Name]
4-{(E)-[(1,1-dioxidotetrahydro-3-thienyl)imino]methyl}phenyl (2E)-3-(4-tert-butylphenyl)-2-propenoate
4-{(E)-[(1,1-Dioxidotetrahydro-3-thiophenyl)imino]methyl}phenyl (2E)-3-[4-(2-methyl-2-propanyl)phenyl]acrylate [ACD/IUPAC Name]
4-{(E)-[(1,1-Dioxidotetrahydro-3-thiophenyl)imino]methyl}phenyl-(2E)-3-[4-(2-methyl-2-propanyl)phenyl]acrylat [German] [ACD/IUPAC Name]
4-{(E)-[(1,1-Dioxidotetrahydrothiophen-3-yl)imino]methyl}phenyl (2E)-3-(4-tert-butylphenyl)acrylate
MFCD03091203
(E)-4-((E)-((1,1-dioxidotetrahydrothiophen-3-yl)imino)methyl)phenyl 3-(4-(tert-butyl)phenyl)acrylate
4-(((1,1-DIOXIDOTETRAHYDRO-3-THIENYL)IMINO)ME)PH 3-(4-TERT-BUTYLPHENYL)ACRYLATE
4-[(1E)-2-(1,1-dioxothiolan-3-yl)-2-azavinyl]phenyl (2E)-3-[4-(tert-butyl)phenyl]prop-2-enoate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 626.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 332.5±31.5 °C
Index of Refraction: 1.575
Molar Refractivity: 120.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1172.14
ACD/KOC (pH 5.5): 5468.29
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1177.06
ACD/KOC (pH 7.4): 5491.23
Polar Surface Area: 81 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 43.1±7.0 dyne/cm
Molar Volume: 364.7±7.0 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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-011  (Modified Grain method)
    Subcooled liquid VP: 4.72E-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):  0.06986
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056011 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.597E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -9.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5352
   Biowin2 (Non-Linear Model)     :   0.3368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1869  (months      )
   Biowin4 (Primary Survey Model) :   3.3093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0013
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7630
 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):  6.29E-007 Pa (4.72E-009 mm Hg)
  Log Koa (Koawin est  ): 14.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.77 
       Octanol/air (Koa) model:  56.5 
   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 =  43.8709 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  46.5309 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.926 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.758 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.605E+005
      Log Koc:  5.820 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.951E-002  L/mol-sec
  Kb Half-Life at pH 8:     100.898  days   
  Kb Half-Life at pH 7:       2.762  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.342 (BCF = 2197)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.39E+007  hours   (2.663E+006 days)
    Half-Life from Model Lake : 6.971E+008  hours   (2.905E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.0147          4.78         1000       
   Water     5.47            1.44e+003    1000       
   Soil      66.1            2.88e+003    1000       
   Sediment  28.4            1.3e+004     0          
     Persistence Time: 3.52e+003 hr

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