ChemSpider 2D Image | 1-[1-(1,3-Benzodioxol-5-ylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-chloroethanone | C16H16ClNO3

1-[1-(1,3-Benzodioxol-5-ylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-chloroethanone

  • Molecular FormulaC16H16ClNO3
  • Average mass305.756 Da
  • Monoisotopic mass305.081879 Da
  • ChemSpider ID1801303

More details:

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

1-[1-(1,3-Benzodioxol-5-ylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-chlorethanon [German] [ACD/IUPAC Name]
1-[1-(1,3-Benzodioxol-5-ylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-chloroethanone [ACD/IUPAC Name]
1-[1-(1,3-Benzodioxol-5-ylméthyl)-2,5-diméthyl-1H-pyrrol-3-yl]-2-chloroéthanone [French] [ACD/IUPAC Name]
1-[1-(2H-1,3-Benzodioxol-5-ylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-chloroethan-1-one
731826-79-2 [RN]
Ethanone, 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-chloro- [ACD/Index Name]
1-{1-[(1,3-dioxaindan-5-yl)methyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-chloroethan-1-one
1-{1-[(2H-1,3-benzodioxol-5-yl)methyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-chloroethan-1-one
MFCD04632036 [MDL number]

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

ZINC03296693 [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: 455.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 229.1±27.3 °C
Index of Refraction: 1.606
Molar Refractivity: 80.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 336.41
ACD/KOC (pH 5.5): 2240.48
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 336.41
ACD/KOC (pH 7.4): 2240.48
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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-007  (Modified Grain method)
    Subcooled liquid VP: 3.56E-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):  42.66
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  386.49 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 :   2.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.198E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -7.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.871
      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)    :   0.1525
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2125
 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):  0.000475 Pa (3.56E-006 mm Hg)
  Log Koa (Koawin est  ): 9.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00632 
       Octanol/air (Koa) model:  0.00182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.186 
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  0.127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 423.6269 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.179 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.261 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  99.67
      Log Koc:  1.999 

 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 = 0.647 (BCF = 4.435)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.49E+005  hours   (1.871E+004 days)
    Half-Life from Model Lake : 4.899E+006  hours   (2.041E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.00788         0.5          1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.249           1.3e+004     0          
     Persistence Time: 1.89e+003 hr

Click to predict properties on the Chemicalize site


Advertisement