ChemSpider 2D Image | 4-Bromo-N-(3-phenylpropyl)benzenesulfonamide | C15H16BrNO2S

4-Bromo-N-(3-phenylpropyl)benzenesulfonamide

  • Molecular FormulaC15H16BrNO2S
  • Average mass354.262 Da
  • Monoisotopic mass353.008514 Da
  • ChemSpider ID1619817

More details:

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

4-Brom-N-(3-phenylpropyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Bromo-N-(3-phenylpropyl)benzenesulfonamide [ACD/IUPAC Name]
4-Bromo-N-(3-phénylpropyl)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-bromo-N-(3-phenylpropyl)- [ACD/Index Name]
[(4-bromophenyl)sulfonyl](3-phenylpropyl)amine
211675-73-9 [RN]
4-BROMO-N-(3-PHENYLPROPYL)BENZENE-1-SULFONAMIDE
4-Bromo-N-(3-phenyl-propyl)-benzenesulfonamide
AC1M2AV7
AGN-PC-0KCY49
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/14003522 [DBID]
ZINC02750657 [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: 468.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 237.1±31.5 °C
    Index of Refraction: 1.600
    Molar Refractivity: 85.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.63
    ACD/LogD (pH 5.5): 4.06
    ACD/BCF (pH 5.5): 718.74
    ACD/KOC (pH 5.5): 3857.77
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 718.58
    ACD/KOC (pH 7.4): 3856.91
    Polar Surface Area: 55 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 249.9±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-008  (Modified Grain method)
    Subcooled liquid VP: 8.66E-007 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):  0.9882
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8205 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.071E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -5.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6513
   Biowin2 (Non-Linear Model)     :   0.2102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2275  (months      )
   Biowin4 (Primary Survey Model) :   3.1195  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0579
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1256
 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):  0.000115 Pa (8.66E-007 mm Hg)
  Log Koa (Koawin est  ): 10.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.026 
       Octanol/air (Koa) model:  0.00301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.484 
       Mackay model           :  0.675 
       Octanol/air (Koa) model:  0.194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3534 E-12 cm3/molecule-sec
      Half-Life =     0.583 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.993 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.58 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.917E+004
      Log Koc:  4.692 

 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 = 2.700 (BCF = 501.7)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.099E+004  hours   (874.7 days)
    Half-Life from Model Lake : 2.292E+005  hours   (9548 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.149           14           1000       
   Water     9.92            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  8.13            1.3e+004     0          
     Persistence Time: 2.28e+003 hr

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