ChemSpider 2D Image | 1-Methylpyrrol-2-yl chloromethyl ketone | C7H8ClNO

1-Methylpyrrol-2-yl chloromethyl ketone

  • Molecular FormulaC7H8ClNO
  • Average mass157.598 Da
  • Monoisotopic mass157.029449 Da
  • ChemSpider ID1872764

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

1-Methylpyrrol-2-yl chloromethyl ketone
23694-02-2 [RN]
2-Chlor-1-(1-methyl-1H-pyrrol-2-yl)ethanon [German] [ACD/IUPAC Name]
2-chloro-1-(1-methyl-1H-pyrrol-2-yl)ethan-1-one
2-Chloro-1-(1-methyl-1H-pyrrol-2-yl)ethanone [ACD/IUPAC Name]
2-Chloro-1-(1-méthyl-1H-pyrrol-2-yl)éthanone [French] [ACD/IUPAC Name]
2-Chloro-1-(1-methyl-2-pyrrolyl)ethanone
2-chloro-1-(1-methylpyrrol-2-yl)ethanone
Ethanone, 2-chloro-1-(1-methyl-1H-pyrrol-2-yl)- [ACD/Index Name]
[23694-02-2] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12541739 [DBID]
MFCD06357821 [DBID]
ZINC03394016 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 253.1±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.0±3.0 kJ/mol
    Flash Point: 106.9±20.4 °C
    Index of Refraction: 1.536
    Molar Refractivity: 41.5±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.47
    ACD/LogD (pH 5.5): 1.27
    ACD/BCF (pH 5.5): 5.39
    ACD/KOC (pH 5.5): 116.26
    ACD/LogD (pH 7.4): 1.27
    ACD/BCF (pH 7.4): 5.39
    ACD/KOC (pH 7.4): 116.26
    Polar Surface Area: 22 Å2
    Polarizability: 16.4±0.5 10-24cm3
    Surface Tension: 38.3±7.0 dyne/cm
    Molar Volume: 133.0±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0232  (Modified Grain method)
    Subcooled liquid VP: 0.035 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):  4833
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19082 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.954E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -5.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5680
   Biowin2 (Non-Linear Model)     :   0.1773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6552  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4975  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4366
   Biowin6 (MITI Non-Linear Model):   0.2649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0897
 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):  4.67 Pa (0.035 mm Hg)
  Log Koa (Koawin est  ): 6.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43E-007 
       Octanol/air (Koa) model:  1.11E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.32E-005 
       Mackay model           :  5.14E-005 
       Octanol/air (Koa) model:  8.87E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.6772 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.275 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.73E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.02
      Log Koc:  1.903 

 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 = -0.492 (BCF = 0.3219)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5929  hours   (247 days)
    Half-Life from Model Lake : 6.478E+004  hours   (2699 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.175           2.55         1000       
   Water     43.2            900          1000       
   Soil      56.5            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 677 hr

    Click to predict properties on the Chemicalize site


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