ChemSpider 2D Image | 1-(Phenylsulfonyl)-1H-pyrrole | C10H9NO2S

1-(Phenylsulfonyl)-1H-pyrrole

  • Molecular FormulaC10H9NO2S
  • Average mass207.249 Da
  • Monoisotopic mass207.035400 Da
  • ChemSpider ID123597

More details:

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

1-(Benzenesulfonyl)pyrrole
1-(Phenylsulfonyl)-1H-pyrrol [German] [ACD/IUPAC Name]
1-(Phenylsulfonyl)-1H-pyrrole [ACD/IUPAC Name]
1-(Phénylsulfonyl)-1H-pyrrole [French] [ACD/IUPAC Name]
1-(Phenylsulfonyl)pyrrole
1-(Phenylsulphonyl)-1H-pyrrole
16851-82-4 [RN]
1-Benzenesulfonyl-1H-pyrrole
1H-Pyrrole, 1-(phenylsulfonyl)- [ACD/Index Name]
MFCD00067739 [MDL number]
More...

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

438839_ALDRICH [DBID]
CCRIS 4693 [DBID]
Maybridge3_000405 [DBID]
NSC102019 [DBID]
ZINC00092362 [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: 368.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 176.9±23.2 °C
Index of Refraction: 1.599
Molar Refractivity: 57.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.32
ACD/KOC (pH 5.5): 256.85
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.32
ACD/KOC (pH 7.4): 256.85
Polar Surface Area: 47 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 167.6±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000188 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):  538.4
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  225.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.403E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -6.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7770
   Biowin2 (Non-Linear Model)     :   0.8659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7632  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5536  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1695
   Biowin6 (MITI Non-Linear Model):   0.0850
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1954
 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):  0.0251 Pa (0.000188 mm Hg)
  Log Koa (Koawin est  ): 9.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00012 
       Octanol/air (Koa) model:  0.000361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0043 
       Mackay model           :  0.00948 
       Octanol/air (Koa) model:  0.028 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.4169 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.162 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00689 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1957
      Log Koc:  3.291 

 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 = 0.988 (BCF = 9.738)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.267E+005  hours   (1.361E+004 days)
    Half-Life from Model Lake : 3.564E+006  hours   (1.485E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.0406          2.32         1000       
   Water     22.3            360          1000       
   Soil      77.5            720          1000       
   Sediment  0.0988          3.24e+003    0          
     Persistence Time: 656 hr

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