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Search term: MF = 'C_{13}H_{14}O_{3}S'
ChemSpider 2D Image | (3,4-Dimethoxyphenyl)(2-thienyl)methanol | C13H14O3S

(3,4-Dimethoxyphenyl)(2-thienyl)methanol

  • Molecular FormulaC13H14O3S
  • Average mass250.314 Da
  • Monoisotopic mass250.066360 Da
  • ChemSpider ID2179390

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

(3,4-Dimethoxyphenyl)(2-thienyl)methanol [ACD/IUPAC Name]
(3,4-Dimethoxyphenyl)(2-thienyl)methanol [German] [ACD/IUPAC Name]
(3,4-Diméthoxyphényl)(2-thiényl)méthanol [French] [ACD/IUPAC Name]
(3,4-Dimethoxy-phenyl)-thiophen-2-yl-methanol
2-Thiophenemethanol, α-(3,4-dimethoxyphenyl)- [ACD/Index Name]
(3,4-dimethoxyphenyl)(thiophen-2-yl)methanol
(3,4-dimethoxyphenyl)-2-thienylmethan-1-ol
(3,4-dimethoxyphenyl)-thiophen-2-ylmethanol
135887-24-0 [RN]
2-thiophenemethanol, a-(3,4-dimethoxyphenyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02985040 [DBID]
ChemDiv3_004439 [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: 400.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.6±3.0 kJ/mol
    Flash Point: 195.7±28.7 °C
    Index of Refraction: 1.588
    Molar Refractivity: 68.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.16
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 29.57
    ACD/KOC (pH 5.5): 393.05
    ACD/LogD (pH 7.4): 2.24
    ACD/BCF (pH 7.4): 29.57
    ACD/KOC (pH 7.4): 393.05
    Polar Surface Area: 67 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 45.1±3.0 dyne/cm
    Molar Volume: 204.6±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-007  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  327.1
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  254.61 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 :   3.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.460E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -8.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0509
   Biowin2 (Non-Linear Model)     :   0.9937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6897  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7703  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5594
   Biowin6 (MITI Non-Linear Model):   0.4928
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6262
 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):  0.000211 Pa (1.58E-006 mm Hg)
  Log Koa (Koawin est  ): 11.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0142 
       Octanol/air (Koa) model:  0.0272 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.34 
       Mackay model           :  0.533 
       Octanol/air (Koa) model:  0.685 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.3294 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.704 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.436 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.7
      Log Koc:  2.209 

 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 = 0.325 (BCF = 2.112)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.773E+007  hours   (1.156E+006 days)
    Half-Life from Model Lake : 3.025E+008  hours   (1.261E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.000476        3.41         1000       
   Water     20              900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.0976          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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