ChemSpider 2D Image | 2-Chloro-1-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone | C11H16ClNO2

2-Chloro-1-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone

  • Molecular FormulaC11H16ClNO2
  • Average mass229.703 Da
  • Monoisotopic mass229.086960 Da
  • ChemSpider ID1773519

More details:






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

2-Chlor-1-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanon [German] [ACD/IUPAC Name]
2-Chloro-1-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone [ACD/IUPAC Name]
2-Chloro-1-[1-(2-méthoxyéthyl)-2,5-diméthyl-1H-pyrrol-3-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-chloro-1-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]- [ACD/Index Name]
[379241-47-1]
10147-71-4 [RN]
1-Ethanone, 2-chloro-1-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-
2-chloro-1-(1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl)ethan-1-one
2-chloro-1-(1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl)ethanone
2-Chloro-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone [ACD/IUPAC Name]
More...

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

BAS 05891629 [DBID]
MFCD03028474 [DBID]
ZINC03257503 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 346.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.0±3.0 kJ/mol
Flash Point: 163.2±27.9 °C
Index of Refraction: 1.514
Molar Refractivity: 60.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.51
ACD/KOC (pH 5.5): 457.12
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.51
ACD/KOC (pH 7.4): 457.12
Polar Surface Area: 31 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 34.2±7.0 dyne/cm
Molar Volume: 202.4±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000106  (Modified Grain method)
    Subcooled liquid VP: 0.00058 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):  419.2
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3927.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.643E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -7.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2956
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3375  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2467  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3889
   Biowin6 (MITI Non-Linear Model):   0.1217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6683
 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):  0.0773 Pa (0.00058 mm Hg)
  Log Koa (Koawin est  ): 9.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.88E-005 
       Octanol/air (Koa) model:  0.000386 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0014 
       Mackay model           :  0.00309 
       Octanol/air (Koa) model:  0.03 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.0237 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.802 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  78.23
      Log Koc:  1.893 

 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 = 0.139 (BCF = 1.378)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.776E+005  hours   (1.573E+004 days)
    Half-Life from Model Lake : 4.119E+006  hours   (1.716E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.0171          1.6          1000       
   Water     21.5            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 1.32e+003 hr




                    

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