ChemSpider 2D Image | 3,4-Diethylthiophene | C8H12S

3,4-Diethylthiophene

  • Molecular FormulaC8H12S
  • Average mass140.246 Da
  • Monoisotopic mass140.065964 Da
  • ChemSpider ID454231

More details:

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

3,4-Diethylthiophen [German] [ACD/IUPAC Name]
3,4-Diethylthiophene [ACD/IUPAC Name]
3,4-Diéthylthiophène [French] [ACD/IUPAC Name]
35686-14-7 [RN]
Thiophene, 3,4-diethyl- [ACD/Index Name]
3,4-Diethyl-Thiophene
MFCD18451712

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

1VA6H491OV [DBID]
UNII:1VA6H491OV [DBID]
UNII-1VA6H491OV [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 177.7±9.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.7±3.0 kJ/mol
Flash Point: 41.5±4.9 °C
Index of Refraction: 1.517
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 230.46
ACD/KOC (pH 5.5): 1709.03
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 230.46
ACD/KOC (pH 7.4): 1709.03
Polar Surface Area: 28 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 144.5±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.349  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  39.8
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.618E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -0.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7901
   Biowin2 (Non-Linear Model)     :   0.8977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7395  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5083  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2008
   Biowin6 (MITI Non-Linear Model):   0.1835
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2425
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2557
     BioHC Half-Life (days)     :  18.0159

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  42.5 Pa (0.319 mm Hg)
  Log Koa (Koawin est  ): 4.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05E-008 
       Octanol/air (Koa) model:  7.41E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.55E-006 
       Mackay model           :  5.64E-006 
       Octanol/air (Koa) model:  5.93E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0530 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.133 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.1E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  896.9
      Log Koc:  2.953 

 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 = 2.295 (BCF = 197.4)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.00628 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.319  hours
    Half-Life from Model Lake :      113.7  hours   (4.737 days)

 Removal In Wastewater Treatment:
    Total removal:              75.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:    17.72  percent
    Total to Air:               57.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.28            8.27         1000       
   Water     14.2            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  2.59            8.1e+003     0          
     Persistence Time: 563 hr

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