ChemSpider 2D Image | (4-Bromo-1H-pyrrol-2-yl)(4-methyl-1-piperidinyl)methanone | C11H15BrN2O

(4-Bromo-1H-pyrrol-2-yl)(4-methyl-1-piperidinyl)methanone

  • Molecular FormulaC11H15BrN2O
  • Average mass271.154 Da
  • Monoisotopic mass270.036774 Da
  • ChemSpider ID2047001

More details:

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

(4-Brom-1H-pyrrol-2-yl)(4-methyl-1-piperidinyl)methanon [German] [ACD/IUPAC Name]
(4-Bromo-1H-pyrrol-2-yl)(4-methyl-1-piperidinyl)methanone [ACD/IUPAC Name]
(4-Bromo-1H-pyrrol-2-yl)(4-méthyl-1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, (4-bromo-1H-pyrrol-2-yl)(4-methyl-1-piperidinyl)- [ACD/Index Name]
(4-bromo-1H-pyrrol-2-yl)(4-methylpiperidino)methanone
1-(4-bromo-1H-pyrrole-2-carbonyl)-4-methylpiperidine
900019-49-0 [RN]
MFCD07021329 [MDL number]

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

ZINC04038488 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 422.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 209.1±24.6 °C
    Index of Refraction: 1.582
    Molar Refractivity: 63.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.07
    ACD/LogD (pH 5.5): 1.89
    ACD/BCF (pH 5.5): 16.03
    ACD/KOC (pH 5.5): 253.53
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 16.03
    ACD/KOC (pH 7.4): 253.53
    Polar Surface Area: 36 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 189.0±3.0 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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-006  (Modified Grain method)
    Subcooled liquid VP: 4.37E-005 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):  57.13
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  772.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.81E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.055E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -9.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7183
   Biowin2 (Non-Linear Model)     :   0.5428
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4097  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5084  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3070
   Biowin6 (MITI Non-Linear Model):   0.1373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4428
 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):  0.00583 Pa (4.37E-005 mm Hg)
  Log Koa (Koawin est  ): 12.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000515 
       Octanol/air (Koa) model:  0.521 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0183 
       Mackay model           :  0.0396 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.4725 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.373 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  965.3
      Log Koc:  2.985 

 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 = 1.553 (BCF = 35.69)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  9.81E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.828E+007  hours   (4.095E+006 days)
    Half-Life from Model Lake : 1.072E+009  hours   (4.467E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       7.73e-005       2.75         1000       
   Water     13.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.256           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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