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Search term: NFZNHUNPIJPRMP (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-ACETYL-4-METHYLTHIOPHENE | C7H8OS

2-ACETYL-4-METHYLTHIOPHENE

  • Molecular FormulaC7H8OS
  • Average mass140.203 Da
  • Monoisotopic mass140.029587 Da
  • ChemSpider ID75478

More details:

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

1-(4-Methyl-2-thienyl)ethanon [German] [ACD/IUPAC Name]
1-(4-Methyl-2-thienyl)ethanone [ACD/IUPAC Name]
1-(4-Méthyl-2-thiényl)éthanone [French] [ACD/IUPAC Name]
1-(4-methylthiophen-2-yl)ethan-1-one
1-(4-methylthiophen-2-yl)ethanone
13679-73-7 [RN]
237-180-7 [EINECS]
2-ACETYL-4-METHYLTHIOPHENE
4-methyl-2-acetylthiophene
Ethanone, 1- (4-methyl-2-thienyl)-
More...

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

MFCD00027395 [DBID]
633046_ALDRICH [DBID]
97511-21-2; 13679-73-7 [DBID]
97511-21-213679-73-7 [DBID]
AI3-61742 [DBID]
NSC80386 [DBID]
ZINC01596527 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      22 Alfa Aesar L17617
      36 Alfa Aesar L17617
      H302 Alfa Aesar L17617
      P264-P270-P301+P312-P330-P501a Alfa Aesar L17617
      Warning Alfa Aesar L17617
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar L17617
  • Gas Chromatography

    • Retention Index (Kovats):

      1119 (estimated with error: 89) NIST Spectra mainlib_238105

    • Retention Index (Linear):

      1240 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 5 min; CAS no: 13679737; Active phase: BPX-5; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Bredie, W.L.P.; Mottram, D.S.; Guy, R.C.E., Effect of temperature and pH on the generation of flavor volatiles in extrusion cooking of wheat flour, J. Agric. Food Chem., 50, 2002, 1118-1125.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 236.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 97.1±21.8 °C
Index of Refraction: 1.536
Molar Refractivity: 39.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.36
ACD/KOC (pH 5.5): 268.44
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.36
ACD/KOC (pH 7.4): 268.44
Polar Surface Area: 45 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 126.7±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.112  (Modified Grain method)
    Subcooled liquid VP: 0.127 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):  1510
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5344.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.88E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.368E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -3.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7423
   Biowin2 (Non-Linear Model)     :   0.7580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7920  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5547  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4711
   Biowin6 (MITI Non-Linear Model):   0.4697
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1980
 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):  16.9 Pa (0.127 mm Hg)
  Log Koa (Koawin est  ): 5.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-007 
       Octanol/air (Koa) model:  1.12E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-006 
       Mackay model           :  1.42E-005 
       Octanol/air (Koa) model:  8.96E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.9175 E-12 cm3/molecule-sec
      Half-Life =     0.467 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.03E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.57
      Log Koc:  1.608 

 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 = 0.032 (BCF = 1.076)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.88E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      119.1  hours   (4.963 days)
    Half-Life from Model Lake :       1399  hours   (58.28 days)

 Removal In Wastewater Treatment:
    Total removal:               2.61  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  percent
    Total to Air:                0.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.18            11.2         1000       
   Water     31.2            360          1000       
   Soil      67.5            720          1000       
   Sediment  0.115           3.24e+003    0          
     Persistence Time: 415 hr

Click to predict properties on the Chemicalize site


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