ChemSpider 2D Image | [4-(2-Thienylmethoxy)phenyl]methanol | C12H12O2S

[4-(2-Thienylmethoxy)phenyl]methanol

  • Molecular FormulaC12H12O2S
  • Average mass220.288 Da
  • Monoisotopic mass220.055801 Da
  • ChemSpider ID2257665

More details:

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

[4-(2-Thienylmethoxy)phenyl]methanol [ACD/IUPAC Name]
[4-(2-Thienylmethoxy)phenyl]methanol [German] [ACD/IUPAC Name]
[4-(2-Thiénylméthoxy)phényl]méthanol [French] [ACD/IUPAC Name]
Benzenemethanol, 4-(2-thienylmethoxy)- [ACD/Index Name]
(4-(thien-2-ylmethoxy)phenyl)methanol
[4-(thien-2-ylmethoxy)phenyl]methanol
[4-(thiophen-2-ylmethoxy)phenyl]methanol
{4-[(thiophen-2-yl)methoxy]phenyl}methanol
881447-91-2 [RN]
MFCD07359796 [MDL number]

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

ZINC04838944 [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: 377.3±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 182.0±23.7 °C
    Index of Refraction: 1.619
    Molar Refractivity: 62.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 41.62
    ACD/KOC (pH 5.5): 502.03
    ACD/LogD (pH 7.4): 2.43
    ACD/BCF (pH 7.4): 41.62
    ACD/KOC (pH 7.4): 502.03
    Polar Surface Area: 58 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 50.4±3.0 dyne/cm
    Molar Volume: 177.4±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-007  (Modified Grain method)
    Subcooled liquid VP: 3.73E-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):  174.9
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  284.14 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 :   5.64E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.922E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -7.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9333
   Biowin2 (Non-Linear Model)     :   0.9626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8142  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7365  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3593
   Biowin6 (MITI Non-Linear Model):   0.2859
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4642
 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):  0.000497 Pa (3.73E-006 mm Hg)
  Log Koa (Koawin est  ): 10.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00603 
       Octanol/air (Koa) model:  0.00509 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.179 
       Mackay model           :  0.325 
       Octanol/air (Koa) model:  0.29 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.9857 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.252 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  243.1
      Log Koc:  2.386 

 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 = 0.717 (BCF = 5.212)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.541E+006  hours   (6.42E+004 days)
    Half-Life from Model Lake : 1.681E+007  hours   (7.003E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       0.0121          4.35         1000       
   Water     18.1            360          1000       
   Soil      81.8            720          1000       
   Sediment  0.17            3.24e+003    0          
     Persistence Time: 748 hr

    Click to predict properties on the Chemicalize site


    Advertisement