ChemSpider 2D Image | (4-Methoxyphenyl)(2-thienyl)methanol | C12H12O2S

(4-Methoxyphenyl)(2-thienyl)methanol

  • Molecular FormulaC12H12O2S
  • Average mass220.288 Da
  • Monoisotopic mass220.055801 Da
  • ChemSpider ID2396869

More details:

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

(4-Methoxyphenyl)(2-thienyl)methanol [German] [ACD/IUPAC Name]
(4-Methoxyphenyl)(2-thienyl)methanol [ACD/IUPAC Name]
(4-Méthoxyphényl)(2-thiényl)méthanol [French] [ACD/IUPAC Name]
2-Thiophenemethanol, α-(4-methoxyphenyl)- [ACD/Index Name]
(4-METHOXYPHENYL)(THIOPHEN-2-YL)METHANOL
40310-33-6 [RN]
4-Methoxyphenyl-(2-thienyl)methanol
atoms 15 bonds 16
MFCD02578884

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±37.0 °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±26.5 °C
Index of Refraction: 1.605
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.41
ACD/KOC (pH 5.5): 447.15
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.41
ACD/KOC (pH 7.4): 447.15
Polar Surface Area: 58 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 180.6±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-006  (Modified Grain method)
    Subcooled liquid VP: 7.61E-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):  202.1
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  476.18 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]:  1.463E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -7.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.247
      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)    :   0.4613
   Biowin6 (MITI Non-Linear Model):   0.4051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4324
 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):  0.00101 Pa (7.61E-006 mm Hg)
  Log Koa (Koawin est  ): 10.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00296 
       Octanol/air (Koa) model:  0.00434 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0965 
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  0.258 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.2466 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.282 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  222.5
      Log Koc:  2.347 

 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 = 0.660 (BCF = 4.575)
       log Kow used: 2.61 (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:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.011           4.56         1000       
   Water     18.3            360          1000       
   Soil      81.5            720          1000       
   Sediment  0.153           3.24e+003    0          
     Persistence Time: 747 hr

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