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Search term: MF = 'C_{13}H_{12}BrNO_{2}S'
ChemSpider 2D Image | N-Benzyl-4-bromobenzenesulfonamide | C13H12BrNO2S

N-Benzyl-4-bromobenzenesulfonamide

  • Molecular FormulaC13H12BrNO2S
  • Average mass326.209 Da
  • Monoisotopic mass324.977203 Da
  • ChemSpider ID497032

More details:

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

Benzenesulfonamide, 4-bromo-N-(phenylmethyl)- [ACD/Index Name]
Benzenesulfonamide, N-benzyl-p-bromo-
N-Benzyl-4-brombenzolsulfonamid [German] [ACD/IUPAC Name]
N-Benzyl-4-bromobenzenesulfonamide [ACD/IUPAC Name]
N-Benzyl-4-bromobenzènesulfonamide [French] [ACD/IUPAC Name]
N-Benzyl-p-bromobenzenesulfonamide
[(4-bromophenyl)sulfonyl]benzylamine
[3609-87-8] [RN]
1,1,3-trimethyl-5-nitro-3-(4-nitrophenyl)-2,3-dihydro-1H-indene
329939-43-7 [RN]
More...

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

AE-848/06047058 [DBID]
Cerep_001921 [DBID]
ZINC03161048 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 447.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 224.4±31.5 °C
Index of Refraction: 1.621
Molar Refractivity: 76.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 246.03
ACD/KOC (pH 5.5): 1790.92
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 245.93
ACD/KOC (pH 7.4): 1790.16
Polar Surface Area: 55 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 216.9±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-007  (Modified Grain method)
    Subcooled liquid VP: 3.23E-006 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):  10.05
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9595 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.381E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -5.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6100
   Biowin2 (Non-Linear Model)     :   0.1821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3643  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2285  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0733
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1881
 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):  0.000431 Pa (3.23E-006 mm Hg)
  Log Koa (Koawin est  ): 9.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00697 
       Octanol/air (Koa) model:  0.000542 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.201 
       Mackay model           :  0.358 
       Octanol/air (Koa) model:  0.0416 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7937 E-12 cm3/molecule-sec
      Half-Life =     0.775 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.305 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.445E+004
      Log Koc:  4.160 

 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 = 1.944 (BCF = 87.94)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.549E+004  hours   (1479 days)
    Half-Life from Model Lake : 3.873E+005  hours   (1.614E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.54  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.184           18.6         1000       
   Water     13.5            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.83            8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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