ChemSpider 2D Image | 2-Butanoylthiophene | C8H10OS

2-Butanoylthiophene

  • Molecular FormulaC8H10OS
  • Average mass154.229 Da
  • Monoisotopic mass154.045242 Da
  • ChemSpider ID71573

More details:






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

1-(2-Thienyl)-1-butanon [German] [ACD/IUPAC Name]
1-(2-Thienyl)-1-butanone [ACD/IUPAC Name]
1-(2-Thiényl)-1-butanone [French] [ACD/IUPAC Name]
1-(2-Thienyl)butan-1-one
1-(Thiophen-2-yl)butan-1-one
1-Butanone, 1-(2-thienyl)- [ACD/Index Name]
1-Thien-2-ylbutan-1-one
1-Thiophen-2-yl-butan-1-one
226-246-0 [EINECS]
2-Butanoylthiophene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIQ5M88OLZ [DBID]
MFCD00022503 [DBID]
AI3-13195 [DBID]
NSC2350 [DBID]
UNII:BIQ5M88OLZ [DBID]
UNII-BIQ5M88OLZ [DBID]
ZINC00394340 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 245.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.3±3.0 kJ/mol
Flash Point: 102.4±19.8 °C
Index of Refraction: 1.525
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 36.07
ACD/KOC (pH 5.5): 453.15
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 36.07
ACD/KOC (pH 7.4): 453.15
Polar Surface Area: 45 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 143.5±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0332  (Modified Grain method)
    Subcooled liquid VP: 0.0497 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):  558.3
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1661.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.39E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.207E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -3.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6810
   Biowin2 (Non-Linear Model)     :   0.5904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8359  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6030  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4949
   Biowin6 (MITI Non-Linear Model):   0.5363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1303
 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):  6.63 Pa (0.0497 mm Hg)
  Log Koa (Koawin est  ): 5.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.53E-007 
       Octanol/air (Koa) model:  1.93E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.64E-005 
       Mackay model           :  3.62E-005 
       Octanol/air (Koa) model:  1.55E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3590 E-12 cm3/molecule-sec
      Half-Life =     0.801 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.26
      Log Koc:  1.951 

 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 = 0.367 (BCF = 2.326)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.39E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       78.7  hours   (3.279 days)
    Half-Life from Model Lake :      962.7  hours   (40.11 days)

 Removal In Wastewater Treatment:
    Total removal:               3.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.93  percent
    Total to Air:                0.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.7             19.2         1000       
   Water     27              360          1000       
   Soil      71.1            720          1000       
   Sediment  0.182           3.24e+003    0          
     Persistence Time: 443 hr




                    

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