ChemSpider 2D Image | OB2885000 | C8H11NO

OB2885000

  • Molecular FormulaC8H11NO
  • Average mass137.179 Da
  • Monoisotopic mass137.084061 Da
  • ChemSpider ID14433

More details:

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

1-(2,4-Dimethyl-1H-pyrrol-3-yl)ethanon [German] [ACD/IUPAC Name]
1-(2,4-Dimethyl-1H-pyrrol-3-yl)ethanone [ACD/IUPAC Name]
1-(2,4-Diméthyl-1H-pyrrol-3-yl)éthanone [French] [ACD/IUPAC Name]
2,4-Dimethyl-3-acetylpyrrole
219-197-1 [EINECS]
2386-25-6 [RN]
3-acetyl-2,4-dimethylpyrrole
Ethanone, 1- (2,4-dimethyl-1H-pyrrol-3-yl)-
Ethanone, 1-(2,4-dimethyl-1H-pyrrol-3-yl)- [ACD/Index Name]
MFCD00005221
More...

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

A14804_ALDRICH [DBID]
A1941/0081563 [DBID]
AI3-60327 [DBID]
BRN 0109769 [DBID]
BRN 0112096 [DBID]
CCRIS 4693 [DBID]
MLS000047143 [DBID]
NSC 10759 [DBID]
NSC 40231 [DBID]
NSC10759 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1214 (estimated with error: 89) NIST Spectra mainlib_234659, replib_269521, replib_108789

    • Retention Index (Normal Alkane):

      1298 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 280 C; End time: 40 min; Start time: 2 min; CAS no: 2386256; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Lu, G.; Yu, T.-H.; Ho, C.-T., Generation of flavor compounds by the reaction of 2-deoxyglucose with selected amino acids, J. Agric. Food Chem., 45, 1997, 233-236.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 250.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 112.1±33.4 °C
Index of Refraction: 1.524
Molar Refractivity: 40.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.12
ACD/KOC (pH 5.5): 141.88
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.12
ACD/KOC (pH 7.4): 141.88
Polar Surface Area: 33 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 131.8±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00234  (Modified Grain method)
    MP  (exp database):  136-139 deg C
    Subcooled liquid VP: 0.0306 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):  3327
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9859.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-008  atm-m3/mole
   Group Method:   2.34E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.270E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -6.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7984
   Biowin2 (Non-Linear Model)     :   0.8534
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7238  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4905  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5133
   Biowin6 (MITI Non-Linear Model):   0.5381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4744
 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):  4.08 Pa (0.0306 mm Hg)
  Log Koa (Koawin est  ): 7.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35E-007 
       Octanol/air (Koa) model:  1.33E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.66E-005 
       Mackay model           :  5.88E-005 
       Octanol/air (Koa) model:  0.00107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.3740 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.47
      Log Koc:  1.835 

 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 = -0.266 (BCF = 0.5415)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.931E+004  hours   (1221 days)
    Half-Life from Model Lake : 3.198E+005  hours   (1.333E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.0648          1.28         1000       
   Water     35.9            900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  0.0999          8.1e+003     0          
     Persistence Time: 807 hr

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