ChemSpider 2D Image | (2-thien-2-ylphenyl)methanol | C11H10OS

(2-thien-2-ylphenyl)methanol

  • Molecular FormulaC11H10OS
  • Average mass190.262 Da
  • Monoisotopic mass190.045242 Da
  • ChemSpider ID2074436

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

(2-thien-2-ylphenyl)methanol
(2-Thiophen-2-Ylphenyl)methanol
[2-(2-Thienyl)phenyl]methanol [ACD/IUPAC Name]
[2-(2-Thienyl)phenyl]methanol [German] [ACD/IUPAC Name]
[2-(2-Thiényl)phényl]méthanol [French] [ACD/IUPAC Name]
Benzenemethanol, 2-(2-thienyl)- [ACD/Index Name]
MFCD06203081 [MDL number]
(2-(2-thienyl)phenyl)methan-1-ol
(2-(Thiophen-2-yl)phenyl)methanol
[2-(Thien-2-yl)phenyl]methanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04200679 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 351.8±30.0 °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: 166.6±24.6 °C
    Index of Refraction: 1.622
    Molar Refractivity: 55.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 68.90
    ACD/KOC (pH 5.5): 720.12
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 68.90
    ACD/KOC (pH 7.4): 720.12
    Polar Surface Area: 48 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 158.0±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-006  (Modified Grain method)
    Subcooled liquid VP: 7.01E-006 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):  262.3
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  535.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.031E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -6.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8157
   Biowin2 (Non-Linear Model)     :   0.8061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9387  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3091
   Biowin6 (MITI Non-Linear Model):   0.2233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2935
 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):  0.000935 Pa (7.01E-006 mm Hg)
  Log Koa (Koawin est  ): 9.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00321 
       Octanol/air (Koa) model:  0.000303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.104 
       Mackay model           :  0.204 
       Octanol/air (Koa) model:  0.0236 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0918 E-12 cm3/molecule-sec
      Half-Life =     0.444 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.328 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  327.5
      Log Koc:  2.515 

 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 = 0.698 (BCF = 4.988)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  9.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.904E+004  hours   (3710 days)
    Half-Life from Model Lake : 9.715E+005  hours   (4.048E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.151           10.7         1000       
   Water     19.2            360          1000       
   Soil      80.5            720          1000       
   Sediment  0.175           3.24e+003    0          
     Persistence Time: 690 hr

    Click to predict properties on the Chemicalize site


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