ChemSpider 2D Image | 2-chloro-1-[1-(2-furanylmethyl)-2,5-dimethyl-3-pyrrolyl]ethanone | C13H14ClNO2

2-chloro-1-[1-(2-furanylmethyl)-2,5-dimethyl-3-pyrrolyl]ethanone

  • Molecular FormulaC13H14ClNO2
  • Average mass251.709 Da
  • Monoisotopic mass251.071304 Da
  • ChemSpider ID1258945

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

2-Chlor-1-[1-(2-furylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanon [German] [ACD/IUPAC Name]
2-Chloro-1-(1-furan-2-ylmethyl-2,5-dimethyl-1H-pyrrol-3-yl)-ethanone
2-chloro-1-[1-(2-furanylmethyl)-2,5-dimethyl-3-pyrrolyl]ethanone
2-Chloro-1-[1-(2-furylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone [ACD/IUPAC Name]
2-Chloro-1-[1-(2-furylméthyl)-2,5-diméthyl-1H-pyrrol-3-yl]éthanone [French] [ACD/IUPAC Name]
2-Chloro-1-[1-(furan-2-ylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
379244-16-3 [RN]
Ethanone, 2-chloro-1-[1-(2-furanylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]- [ACD/Index Name]
2-Cbz-aminothiazole-4-carboxylic acid
2-chloro-1-(1-(furan-2-ylmethyl)-2,5-dimethyl-1h-pyrrol-3-yl)ethan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04282578 [DBID]
ZINC01465780 [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: 379.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.7±3.0 kJ/mol
    Flash Point: 183.0±26.5 °C
    Index of Refraction: 1.569
    Molar Refractivity: 67.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 74.88
    ACD/KOC (pH 5.5): 764.30
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 74.88
    ACD/KOC (pH 7.4): 764.30
    Polar Surface Area: 35 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 39.6±7.0 dyne/cm
    Molar Volume: 207.0±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000112 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):  22.25
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.846E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -6.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6325
   Biowin2 (Non-Linear Model)     :   0.1522
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2976  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2247  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1916
   Biowin6 (MITI Non-Linear Model):   0.0412
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6771
 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):  0.0149 Pa (0.000112 mm Hg)
  Log Koa (Koawin est  ): 9.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000201 
       Octanol/air (Koa) model:  0.00167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0072 
       Mackay model           :  0.0158 
       Octanol/air (Koa) model:  0.118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.4722 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4997
      Log Koc:  3.699 

 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 = 1.180 (BCF = 15.14)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.614E+004  hours   (3173 days)
    Half-Life from Model Lake : 8.308E+005  hours   (3.461E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.0348          1.27         1000       
   Water     15.6            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  1.21            8.1e+003     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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