ChemSpider 2D Image | 2-Acetyl-1-(Phenylsulfonyl)Pyrrole | C12H11NO3S

2-Acetyl-1-(Phenylsulfonyl)Pyrrole

  • Molecular FormulaC12H11NO3S
  • Average mass249.286 Da
  • Monoisotopic mass249.045959 Da
  • ChemSpider ID615936

More details:

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

1-[1-(phenylsulfonyl)-1H-pyrrol-2-yl]ethan-1-one
1-[1-(Phenylsulfonyl)-1H-pyrrol-2-yl]ethanon [German] [ACD/IUPAC Name]
1-[1-(Phenylsulfonyl)-1H-pyrrol-2-yl]ethanone [ACD/IUPAC Name]
1-[1-(Phénylsulfonyl)-1H-pyrrol-2-yl]éthanone [French] [ACD/IUPAC Name]
2-Acetyl-1-(Phenylsulfonyl)Pyrrole
86688-88-2 [RN]
Ethanone, 1-[1-(phenylsulfonyl)-1H-pyrrol-2-yl]- [ACD/Index Name]
[86688-88-2] [RN]
1-(1-(Phenylsulfonyl)-1H-pyrrol-2-yl)ethanone
1-[1-(BENZENESULFONYL)-1H-PYRROL-2-YL]ETHAN-1-ONE
More...

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

MFCD00067763 [DBID]
438812_ALDRICH [DBID]
Maybridge1_001641 [DBID]
ZINC00092535 [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: 435.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 217.3±26.5 °C
Index of Refraction: 1.600
Molar Refractivity: 67.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.25
ACD/KOC (pH 5.5): 221.26
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.25
ACD/KOC (pH 7.4): 221.26
Polar Surface Area: 65 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 49.8±7.0 dyne/cm
Molar Volume: 196.3±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.46E-007  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  599.8
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  811.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.173E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -9.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7638
   Biowin2 (Non-Linear Model)     :   0.6932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6478  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4707  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1544
   Biowin6 (MITI Non-Linear Model):   0.0543
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1806
 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):  0.002 Pa (1.5E-005 mm Hg)
  Log Koa (Koawin est  ): 11.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0015 
       Octanol/air (Koa) model:  0.0946 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0514 
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  0.883 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.7939 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.273 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0793 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  557.6
      Log Koc:  2.746 

 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 = -0.097 (BCF = 0.7989)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.967E+008  hours   (8.195E+006 days)
    Half-Life from Model Lake : 2.146E+009  hours   (8.94E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       5.03e-005       2.55         1000       
   Water     25.5            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

Click to predict properties on the Chemicalize site


Advertisement