ChemSpider 2D Image | 2-Methyl-1-(3-thienyl)-2-propanol | C8H12OS

2-Methyl-1-(3-thienyl)-2-propanol

  • Molecular FormulaC8H12OS
  • Average mass156.245 Da
  • Monoisotopic mass156.060883 Da
  • ChemSpider ID8924761

More details:






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

2-Methyl-1-(3-thienyl)-2-propanol [ACD/IUPAC Name]
2-Methyl-1-(3-thienyl)-2-propanol [German] [ACD/IUPAC Name]
2-Méthyl-1-(3-thiényl)-2-propanol [French] [ACD/IUPAC Name]
3-Thiopheneethanol, α,α-dimethyl- [ACD/Index Name]
2-Methyl-1-(thiophen-3-yl)propan-2-ol
2-Methyl-1-thiophen-3-yl-propan-2-ol
799773-82-3 [RN]
MFCD21128225

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 234.8±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.8±3.0 kJ/mol
    Flash Point: 95.8±20.4 °C
    Index of Refraction: 1.544
    Molar Refractivity: 45.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): 2.17
    ACD/BCF (pH 5.5): 26.29
    ACD/KOC (pH 5.5): 361.34
    ACD/LogD (pH 7.4): 2.17
    ACD/BCF (pH 7.4): 26.29
    ACD/KOC (pH 7.4): 361.34
    Polar Surface Area: 48 Å2
    Polarizability: 17.8±0.5 10-24cm3
    Surface Tension: 40.3±3.0 dyne/cm
    Molar Volume: 142.3±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) =  2.26
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  237.82  (Adapted Stein & Brown method)
        Melting Pt (deg C):  42.34  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00467  (Modified Grain method)
        Subcooled liquid VP: 0.00671 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):  839.7
           log Kow used: 2.26 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  7028.4 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Thiophenes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.76E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.143E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.26  (KowWin est)
      Log Kaw used:  -4.948  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.208
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5439
       Biowin2 (Non-Linear Model)     :   0.4119
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5669  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4003  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2847
       Biowin6 (MITI Non-Linear Model):   0.2123
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0654
     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):  0.895 Pa (0.00671 mm Hg)
      Log Koa (Koawin est  ): 7.208
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.35E-006 
           Octanol/air (Koa) model:  3.96E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000121 
           Mackay model           :  0.000268 
           Octanol/air (Koa) model:  0.000317 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  28.4034 E-12 cm3/molecule-sec
          Half-Life =     0.377 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.519 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000195 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  34.56
          Log Koc:  1.539 
    
     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 = 1.039 (BCF = 10.93)
           log Kow used: 2.26 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.76E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       2653  hours   (110.5 days)
        Half-Life from Model Lake : 2.904E+004  hours   (1210 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.58  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.47  percent
        Total to Air:                0.02  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.385           9.04         1000       
       Water     25.4            900          1000       
       Soil      74.1            1.8e+003     1000       
       Sediment  0.139           8.1e+003     0          
         Persistence Time: 936 hr
    
    
    
    
                        

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