ChemSpider 2D Image | 2-Furyl(2-thienyl)methanol | C9H8O2S

2-Furyl(2-thienyl)methanol

  • Molecular FormulaC9H8O2S
  • Average mass180.224 Da
  • Monoisotopic mass180.024506 Da
  • ChemSpider ID12928454

More details:

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

(FURAN-2-YL)(THIOPHEN-2-YL)METHANOL
2-Furanmethanol, α-2-thienyl- [ACD/Index Name]
2-Furyl(2-thienyl)methanol [ACD/IUPAC Name]
2-Furyl(2-thienyl)methanol [German] [ACD/IUPAC Name]
2-Furyl(2-thiényl)méthanol [French] [ACD/IUPAC Name]
77806-74-7 [RN]
1467738-75-5 [RN]
2-Furyl-(2-thienyl)methanol
atoms 12 bonds 13
furan-2-yl(thiophen-2-yl)methanol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 279.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 122.6±24.6 °C
Index of Refraction: 1.602
Molar Refractivity: 47.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.32
ACD/KOC (pH 5.5): 144.76
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.32
ACD/KOC (pH 7.4): 144.76
Polar Surface Area: 62 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 139.4±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88E-005  (Modified Grain method)
    Subcooled liquid VP: 0.0002 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):  1311
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9046.4 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 :   9.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.064E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -6.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8205
   Biowin2 (Non-Linear Model)     :   0.8274
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9609  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3767
   Biowin6 (MITI Non-Linear Model):   0.3341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4294
 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):  0.0267 Pa (0.0002 mm Hg)
  Log Koa (Koawin est  ): 8.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000112 
       Octanol/air (Koa) model:  5.01E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00405 
       Mackay model           :  0.00892 
       Octanol/air (Koa) model:  0.00399 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.6245 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00648 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  169.5
      Log Koc:  2.229 

 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 = 0.113 (BCF = 1.296)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.256E+004  hours   (3440 days)
    Half-Life from Model Lake : 9.008E+005  hours   (3.753E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       0.103           2.04         1000       
   Water     27.9            360          1000       
   Soil      71.9            720          1000       
   Sediment  0.0889          3.24e+003    0          
     Persistence Time: 535 hr

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