ChemSpider 2D Image | 2,6-dimethyl-4-(2-(2-thienyl)ethenyl)phenol | C14H14OS

2,6-dimethyl-4-(2-(2-thienyl)ethenyl)phenol

  • Molecular FormulaC14H14OS
  • Average mass230.325 Da
  • Monoisotopic mass230.076538 Da
  • ChemSpider ID4943646
  • Double-bond stereo - Double-bond stereo


More details:






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

2,6-dimethyl-4-(2-(2-thienyl)ethenyl)phenol
2,6-Dimethyl-4-[(E)-2-(2-thienyl)vinyl]phenol [German] [ACD/IUPAC Name]
2,6-Dimethyl-4-[(E)-2-(2-thienyl)vinyl]phenol [ACD/IUPAC Name]
2,6-Diméthyl-4-[(E)-2-(2-thiényl)vinyl]phénol [French] [ACD/IUPAC Name]
Phenol, 2,6-dimethyl-4-(2-(2-thienyl)ethenyl)-
Phenol, 2,6-dimethyl-4-[(E)-2-(2-thienyl)ethenyl]- [ACD/Index Name]
125721-82-6 [RN]
2,6-DIMETHYL-4-(2-(2-THIENYL)VINYL)PHENOL
2,6-Dimethyl-4-(2-thiophen-2-yl-vinyl)-phenol
BI-L 226
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 360.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 171.6±19.3 °C
Index of Refraction: 1.687
Molar Refractivity: 73.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 872.02
ACD/KOC (pH 5.5): 4430.26
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 871.68
ACD/KOC (pH 7.4): 4428.53
Polar Surface Area: 48 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 193.1±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-006  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  6.71
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.548 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.775E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -6.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8630
   Biowin2 (Non-Linear Model)     :   0.8583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5969  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4181  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2275
   Biowin6 (MITI Non-Linear Model):   0.0860
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4509
 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):  0.00241 Pa (1.81E-005 mm Hg)
  Log Koa (Koawin est  ): 11.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  0.0643 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.043 
       Mackay model           :  0.0905 
       Octanol/air (Koa) model:  0.837 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.3725 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  81.9725 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.726 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.566 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0667 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.999E+004
      Log Koc:  4.699 

 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 = 3.118 (BCF = 1313)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  8.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.043E+005  hours   (4346 days)
    Half-Life from Model Lake : 1.138E+006  hours   (4.741E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.0247          1.34         1000       
   Water     10.4            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  21.8            8.1e+003     0          
     Persistence Time: 1.67e+003 hr




                    

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