ChemSpider 2D Image | 2-Chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone | C16H16ClNO3

2-Chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone

  • Molecular FormulaC16H16ClNO3
  • Average mass305.756 Da
  • Monoisotopic mass305.081879 Da
  • ChemSpider ID1796161

More details:

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

2-Chlor-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanon [German] [ACD/IUPAC Name]
2-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
2-Chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone [ACD/IUPAC Name]
2-Chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-diméthyl-1H-pyrrol-3-yl]éthanone [French] [ACD/IUPAC Name]
731003-81-9 [RN]
Ethanone, 2-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-1H-pyrrol-3-yl]- [ACD/Index Name]
1-(1-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-2,5-dimethylpyrrol-3-yl)-2-chloroetha n-1-one
1-(1-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-2,5-dimethylpyrrol-3-yl)-2-chloroethan-1-one
2-chloro-1-(5-ethylthien-2-yl)ethanone
MFCD04625518 [MDL number]

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

ZINC03289726 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 461.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 232.7±28.7 °C
Index of Refraction: 1.606
Molar Refractivity: 80.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 112.35
ACD/KOC (pH 5.5): 1021.93
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 112.35
ACD/KOC (pH 7.4): 1021.93
Polar Surface Area: 40 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 43.7±7.0 dyne/cm
Molar Volume: 233.3±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-007  (Modified Grain method)
    Subcooled liquid VP: 3.36E-006 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):  114.8
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3458.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.205E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -7.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0880
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1608  (months      )
   Biowin4 (Primary Survey Model) :   3.1272  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1228
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3585
 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):  0.000448 Pa (3.36E-006 mm Hg)
  Log Koa (Koawin est  ): 10.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0067 
       Octanol/air (Koa) model:  0.00483 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.195 
       Mackay model           :  0.349 
       Octanol/air (Koa) model:  0.279 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 434.5207 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.723 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.095000 E-17 cm3/molecule-sec
      Half-Life =     0.081 Days (at 7E11 mol/cm3)
      Half-Life =      1.951 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  101.7
      Log Koc:  2.008 

 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 = 0.259 (BCF = 1.816)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.764E+006  hours   (1.568E+005 days)
    Half-Life from Model Lake : 4.106E+007  hours   (1.711E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       0.00193         0.454        1000       
   Water     17.5            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  0.113           1.3e+004     0          
     Persistence Time: 2.05e+003 hr

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