ChemSpider 2D Image | 3,4-Dibutoxythiophene | C12H20O2S

3,4-Dibutoxythiophene

  • Molecular FormulaC12H20O2S
  • Average mass228.351 Da
  • Monoisotopic mass228.118393 Da
  • ChemSpider ID9119444

More details:

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

3,4-Dibutoxythiophen [German] [ACD/IUPAC Name]
3,4-Dibutoxythiophene [ACD/IUPAC Name]
3,4-Dibutoxythiophène [French] [ACD/IUPAC Name]
Thiophene, 3,4-dibutoxy- [ACD/Index Name]
126673-34-5 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 297.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 133.5±21.8 °C
Index of Refraction: 1.494
Molar Refractivity: 65.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 405.87
ACD/KOC (pH 5.5): 2562.62
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 405.87
ACD/KOC (pH 7.4): 2562.62
Polar Surface Area: 47 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 226.0±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000438  (Modified Grain method)
    Subcooled liquid VP: 0.00151 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):  1.946
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2977 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.763E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -2.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1195
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1750  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2107  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7370
   Biowin6 (MITI Non-Linear Model):   0.8077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3626
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.201 Pa (0.00151 mm Hg)
  Log Koa (Koawin est  ): 7.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-005 
       Octanol/air (Koa) model:  8.89E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000538 
       Mackay model           :  0.00119 
       Octanol/air (Koa) model:  0.000711 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.6040 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.110 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000864 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1827
      Log Koc:  3.262 

 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 = 3.090 (BCF = 1229)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.31  hours
    Half-Life from Model Lake :      315.6  hours   (13.15 days)

 Removal In Wastewater Treatment:
    Total removal:              75.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    74.02  percent
    Total to Air:                0.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.219           2.22         1000       
   Water     17.6            360          1000       
   Soil      65.3            720          1000       
   Sediment  16.9            3.24e+003    0          
     Persistence Time: 530 hr

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