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ChemSpider 2D Image | N-(4-Bromophenyl)ethanesulfonamide | C8H10BrNO2S

N-(4-Bromophenyl)ethanesulfonamide

  • Molecular FormulaC8H10BrNO2S
  • Average mass264.139 Da
  • Monoisotopic mass262.961548 Da
  • ChemSpider ID671098

More details:

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

57616-20-3 [RN]
Ethanesulfonamide, N-(4-bromophenyl)- [ACD/Index Name]
N-(4-BROMOPHENYL)ETHANE-1-SULFONAMIDE
N-(4-Bromophenyl)ethanesulfonamide [ACD/IUPAC Name]
N-(4-Bromophényl)éthanesulfonamide [French] [ACD/IUPAC Name]
N-(4-Bromphenyl)ethansulfonamid [German] [ACD/IUPAC Name]
AC1LG9MT
AGN-PC-0JW4OG
CTK1F1665
Ethanesulfonic acid (4-bromo-phenyl)-amide
More...

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

AN-652/33900060 [DBID]
ZINC00245242 [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: 345.0±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.9±3.0 kJ/mol
    Flash Point: 162.4±28.4 °C
    Index of Refraction: 1.608
    Molar Refractivity: 56.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): 2.17
    ACD/BCF (pH 5.5): 26.03
    ACD/KOC (pH 5.5): 358.39
    ACD/LogD (pH 7.4): 2.05
    ACD/BCF (pH 7.4): 19.74
    ACD/KOC (pH 7.4): 271.76
    Polar Surface Area: 55 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 162.6±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000181 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):  126.1
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1371.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.036E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -4.598  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5115
   Biowin2 (Non-Linear Model)     :   0.0817
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4795  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3131  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1758
   Biowin6 (MITI Non-Linear Model):   0.0649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4008
 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):  0.0241 Pa (0.000181 mm Hg)
  Log Koa (Koawin est  ): 7.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000124 
       Octanol/air (Koa) model:  3.61E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00447 
       Mackay model           :  0.00985 
       Octanol/air (Koa) model:  0.000289 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6789 E-12 cm3/molecule-sec
      Half-Life =     0.544 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00716 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  142.6
      Log Koc:  2.154 

 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 = 1.278 (BCF = 18.98)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  6.17E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1544  hours   (64.33 days)
    Half-Life from Model Lake : 1.698E+004  hours   (707.4 days)

 Removal In Wastewater Treatment:
    Total removal:               3.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       0.509           13           1000       
   Water     21.9            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.204           8.1e+003     0          
     Persistence Time: 993 hr

    Click to predict properties on the Chemicalize site


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