ChemSpider 2D Image | 1-(4-Bromophenylsulfonyl)pyrrolidine | C10H12BrNO2S

1-(4-Bromophenylsulfonyl)pyrrolidine

  • Molecular FormulaC10H12BrNO2S
  • Average mass290.177 Da
  • Monoisotopic mass288.977203 Da
  • ChemSpider ID645584

More details:

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

1-((4-Bromophenyl)sulfonyl)pyrrolidine
1-(4-Bromo-benzenesulfonyl)-pyrrolidine
1-(4-Bromophenylsulfonyl)pyrrolidine
1-[(4-Bromophenyl)sulfonyl]pyrrolidine [ACD/IUPAC Name]
1-[(4-Bromophényl)sulfonyl]pyrrolidine [French] [ACD/IUPAC Name]
1-[(4-Bromphenyl)sulfonyl]pyrrolidin [German] [ACD/IUPAC Name]
136350-52-2 [RN]
Pyrrolidine, 1-[(4-bromophenyl)sulfonyl]- [ACD/Index Name]
[136350-52-2] [RN]
1-(4-Bromobenzene-1-sulfonyl)pyrrolidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01402074 [DBID]
ZINC00172255 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 383.1±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.2±3.0 kJ/mol
    Flash Point: 185.5±28.4 °C
    Index of Refraction: 1.612
    Molar Refractivity: 63.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 85.81
    ACD/KOC (pH 5.5): 842.61
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 85.81
    ACD/KOC (pH 7.4): 842.61
    Polar Surface Area: 46 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 183.2±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-006  (Modified Grain method)
    Subcooled liquid VP: 5.24E-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):  56.08
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  145.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.30E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.907E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -4.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4991
   Biowin2 (Non-Linear Model)     :   0.0579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4219  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2756  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1274
   Biowin6 (MITI Non-Linear Model):   0.0510
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0257
 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):  0.00699 Pa (5.24E-005 mm Hg)
  Log Koa (Koawin est  ): 7.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000429 
       Octanol/air (Koa) model:  6.15E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0153 
       Mackay model           :  0.0332 
       Octanol/air (Koa) model:  0.000492 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7467 E-12 cm3/molecule-sec
      Half-Life =     0.679 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.151 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1789
      Log Koc:  3.252 

 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 = 1.462 (BCF = 28.94)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  6.3E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1585  hours   (66.03 days)
    Half-Life from Model Lake : 1.743E+004  hours   (726.3 days)

 Removal In Wastewater Treatment:
    Total removal:               4.40  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.562           16.3         1000       
   Water     19.8            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  0.299           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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