ChemSpider 2D Image | CHEMBRDG-BB 5101268 | C16H16OS

CHEMBRDG-BB 5101268

  • Molecular FormulaC16H16OS
  • Average mass256.363 Da
  • Monoisotopic mass256.092194 Da
  • ChemSpider ID4653794
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-Mesityl-1-(2-thienyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-Mesityl-1-(2-thienyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-Mésityl-1-(2-thiényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-(2-thienyl)-3-(2,4,6-trimethylphenyl)-, (2E)- [ACD/Index Name]
330656-62-7 [RN]
CHEMBRDG-BB 5101268
(2E)-1-(2-thienyl)-3-(2,4,6-trimethylphenyl)prop-2-en-1-one
1-Thiophen-2-yl-3-(2,4,6-trimethyl-phenyl)-propenone

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

BAS 00512718 [DBID]
ZINC04714406 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 389.3±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 189.3±25.7 °C
Index of Refraction: 1.618
Molar Refractivity: 80.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 3013.13
ACD/KOC (pH 5.5): 10761.58
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 3013.13
ACD/KOC (pH 7.4): 10761.58
Polar Surface Area: 45 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 228.1±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-006  (Modified Grain method)
    Subcooled liquid VP: 3.9E-005 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):  0.9255
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0514 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.236E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -5.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7963
   Biowin2 (Non-Linear Model)     :   0.6562
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3856  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2501  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2450
   Biowin6 (MITI Non-Linear Model):   0.0785
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2953
 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):  0.0052 Pa (3.9E-005 mm Hg)
  Log Koa (Koawin est  ): 10.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000577 
       Octanol/air (Koa) model:  0.00469 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0204 
       Mackay model           :  0.0441 
       Octanol/air (Koa) model:  0.273 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.4507 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  64.1107 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.089 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.002 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): 0.0323 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8619
      Log Koc:  3.935 

 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 = 2.402 (BCF = 252.4)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5549  hours   (231.2 days)
    Half-Life from Model Lake : 6.067E+004  hours   (2528 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.0976          3.6          1000       
   Water     10.3            900          1000       
   Soil      59              1.8e+003     1000       
   Sediment  30.6            8.1e+003     0          
     Persistence Time: 1.56e+003 hr




                    

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