ChemSpider 2D Image | 1-(1,5-Dimethyl-1H-pyrrol-2-yl)ethanone | C8H11NO

1-(1,5-Dimethyl-1H-pyrrol-2-yl)ethanone

  • Molecular FormulaC8H11NO
  • Average mass137.179 Da
  • Monoisotopic mass137.084061 Da
  • ChemSpider ID15178046

More details:






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

1-(1,5-Dimethyl-1H-pyrrol-2-yl)ethanon [German] [ACD/IUPAC Name]
1-(1,5-Dimethyl-1H-pyrrol-2-yl)ethanone [ACD/IUPAC Name]
1-(1,5-Diméthyl-1H-pyrrol-2-yl)éthanone [French] [ACD/IUPAC Name]
35250-69-2 [RN]
Ethanone, 1-(1,5-dimethyl-1H-pyrrol-2-yl)- [ACD/Index Name]
Ethanone, 1-(1,5-dimethyl-1H-pyrrol-2-yl)- (9CI)
ETHANONE,1-(1,5-DIMETHYL-1H-PYRROL-2-YL)-
MFCD18829287

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

Density: 1.0±0.1 g/cm3
Boiling Point: 232.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.9±3.0 kJ/mol
Flash Point: 94.6±21.8 °C
Index of Refraction: 1.507
Molar Refractivity: 41.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.42
ACD/KOC (pH 5.5): 116.72
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 5.42
ACD/KOC (pH 7.4): 116.72
Polar Surface Area: 22 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 30.9±7.0 dyne/cm
Molar Volume: 138.1±7.0 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):  213.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.167  (Modified Grain method)
    Subcooled liquid VP: 0.168 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) =  15774 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.060E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -4.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7437
   Biowin2 (Non-Linear Model)     :   0.7658
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7987  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5591  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4805
   Biowin6 (MITI Non-Linear Model):   0.4963
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2776
 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):  22.4 Pa (0.168 mm Hg)
  Log Koa (Koawin est  ): 6.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E-007 
       Octanol/air (Koa) model:  6.9E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.84E-006 
       Mackay model           :  1.07E-005 
       Octanol/air (Koa) model:  5.52E-005 

 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): 7.78E-006 (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:  3.89E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1764  hours   (73.5 days)
    Half-Life from Model Lake : 1.934E+004  hours   (805.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.16            1.28         1000       
   Water     36.5            360          1000       
   Soil      63.3            720          1000       
   Sediment  0.0948          3.24e+003    0          
     Persistence Time: 391 hr




                    

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