ChemSpider 2D Image | 2-benzoylpyrrole | C11H9NO

2-benzoylpyrrole

  • Molecular FormulaC11H9NO
  • Average mass171.195 Da
  • Monoisotopic mass171.068420 Da
  • ChemSpider ID22785

More details:

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

2-Benzoyl-1H-pyrrole
2-benzoylpyrrole
7697-46-3 [RN]
Methanone, phenyl-1H-pyrrol-2-yl- [ACD/Index Name]
Phenyl(1H-pyrrol-2-yl)methanon [German] [ACD/IUPAC Name]
Phenyl(1H-pyrrol-2-yl)methanone [ACD/IUPAC Name]
Phényl(1H-pyrrol-2-yl)méthanone [French] [ACD/IUPAC Name]
[7697-46-3] [RN]
2-Benzoyl Pyrrole (en)
5-21-08-00461 [Beilstein]
More...

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

BRN 0120606 [DBID]
ChemDiv2_003108 [DBID]
Maybridge3_006364 [DBID]
NCIOpen2_000432 [DBID]
NSC 75585 [DBID]
NSC75585 [DBID]
ZINC00110529 [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: 305.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 146.6±27.8 °C
Index of Refraction: 1.609
Molar Refractivity: 50.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.35
ACD/KOC (pH 5.5): 321.73
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.35
ACD/KOC (pH 7.4): 321.73
Polar Surface Area: 33 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 145.9±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00024  (Modified Grain method)
    Subcooled liquid VP: 0.00092 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):  1114
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2031.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.853E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -6.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8010
   Biowin2 (Non-Linear Model)     :   0.8726
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8204  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5834  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3863
   Biowin6 (MITI Non-Linear Model):   0.3493
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1011
 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):  0.123 Pa (0.00092 mm Hg)
  Log Koa (Koawin est  ): 8.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E-005 
       Octanol/air (Koa) model:  0.000197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000883 
       Mackay model           :  0.00195 
       Octanol/air (Koa) model:  0.0155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.0525 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  584.2
      Log Koc:  2.767 

 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 = 0.025 (BCF = 1.06)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.343E+005  hours   (9761 days)
    Half-Life from Model Lake : 2.556E+006  hours   (1.065E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.051           2.52         1000       
   Water     24.1            360          1000       
   Soil      75.8            720          1000       
   Sediment  0.0879          3.24e+003    0          
     Persistence Time: 633 hr

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