ChemSpider 2D Image | 2-[4'-(Ethylsulfanyl)-3-biphenylyl]ethanol | C16H18OS

2-[4'-(Ethylsulfanyl)-3-biphenylyl]ethanol

  • Molecular FormulaC16H18OS
  • Average mass258.379 Da
  • Monoisotopic mass258.107849 Da
  • ChemSpider ID2039678

More details:

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

[1,1'-Biphenyl]-3-ethanol, 4'-(ethylthio)- [ACD/Index Name]
2-[4'-(Ethylsulfanyl)-3-biphenylyl]ethanol [ACD/IUPAC Name]
2-[4'-(Ethylsulfanyl)-3-biphenylyl]ethanol [German] [ACD/IUPAC Name]
2-[4'-(Éthylsulfanyl)-3-biphénylyl]éthanol [French] [ACD/IUPAC Name]
2-[4'-(Ethylsulfanyl)biphenyl-3-yl]ethanol
3-(4-Ethylthiophenyl)phenethyl alcohol
840522-16-9 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 413.1±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 200.6±24.1 °C
Index of Refraction: 1.619
Molar Refractivity: 79.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 363.58
ACD/KOC (pH 5.5): 2368.57
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 363.58
ACD/KOC (pH 7.4): 2368.57
Polar Surface Area: 46 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 226.6±5.0 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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58E-009  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  3.552
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7611 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.58E-010  atm-m3/mole
   Group Method:   4.06E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.255E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -7.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8379
   Biowin2 (Non-Linear Model)     :   0.7378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7133  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5359  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2139
   Biowin6 (MITI Non-Linear Model):   0.0985
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0560
 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):  1.45E-005 Pa (1.09E-007 mm Hg)
  Log Koa (Koawin est  ): 11.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.206 
       Octanol/air (Koa) model:  0.184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.882 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  0.936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.1597 E-12 cm3/molecule-sec
      Half-Life =     0.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.256 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6298
      Log Koc:  3.799 

 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 = 2.055 (BCF = 113.6)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.318E+006  hours   (9.658E+004 days)
    Half-Life from Model Lake : 2.529E+007  hours   (1.054E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.0242          8.51         1000       
   Water     10.6            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  6.64            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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