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Search term: MF = 'C_{13}H_{12}BrNO_{3}S'
ChemSpider 2D Image | N-(2-Bromophenyl)-4-methoxybenzenesulfonamide | C13H12BrNO3S

N-(2-Bromophenyl)-4-methoxybenzenesulfonamide

  • Molecular FormulaC13H12BrNO3S
  • Average mass342.208 Da
  • Monoisotopic mass340.972107 Da
  • ChemSpider ID739863

More details:

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

Benzenesulfonamide, N-(2-bromophenyl)-4-methoxy- [ACD/Index Name]
N-(2-Bromophenyl)-4-methoxybenzenesulfonamide [ACD/IUPAC Name]
N-(2-Bromo-phenyl)-4-methoxy-benzenesulfonamide
N-(2-Bromophényl)-4-méthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
N-(2-Bromphenyl)-4-methoxybenzolsulfonamid [German] [ACD/IUPAC Name]
(2-bromophenyl)[(4-methoxyphenyl)sulfonyl]amine
333449-40-4 [RN]
MFCD01357112 [MDL number]
N-(2-BROMOPHENYL)-4-METHOXYBENZENE-1-SULFONAMIDE

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

AK-968/12164201 [DBID]
BAS 02184398 [DBID]
BIM-0046234.P001 [DBID]
CBMicro_046147 [DBID]
ZINC00379903 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H56425
      36/37/38 Alfa Aesar H56425
      H315-H319-H335 Alfa Aesar H56425
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H56425
      Warning Alfa Aesar H56425

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

Density: 1.6±0.1 g/cm3
Boiling Point: 452.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 227.3±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 78.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 316.05
ACD/KOC (pH 5.5): 2139.81
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 234.49
ACD/KOC (pH 7.4): 1587.64
Polar Surface Area: 64 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 218.7±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-008  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  5.782
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0984 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.582E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -6.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6062
   Biowin2 (Non-Linear Model)     :   0.2175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2488  (months      )
   Biowin4 (Primary Survey Model) :   3.2776  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1222
   Biowin6 (MITI Non-Linear Model):   0.0280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1711
 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):  0.000217 Pa (1.63E-006 mm Hg)
  Log Koa (Koawin est  ): 10.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0138 
       Octanol/air (Koa) model:  0.00436 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.333 
       Mackay model           :  0.525 
       Octanol/air (Koa) model:  0.258 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.6535 E-12 cm3/molecule-sec
      Half-Life =     0.606 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.271 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.429 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1267
      Log Koc:  3.103 

 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 = 2.074 (BCF = 118.7)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.973E+005  hours   (8220 days)
    Half-Life from Model Lake : 2.152E+006  hours   (8.968E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.0369          14.5         1000       
   Water     9.57            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  1.06            1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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