ChemSpider 2D Image | MFCD00031385 | C7H8BrNO2S

MFCD00031385

  • Molecular FormulaC7H8BrNO2S
  • Average mass250.113 Da
  • Monoisotopic mass248.945908 Da
  • ChemSpider ID616322

More details:

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

4-(Methylsulfonylamido)bromobenzene
4284-50-8 [RN]
Methanesulfonamide, N-(4-bromophenyl)- [ACD/Index Name]
MFCD00031385
N-(4-Bromophenyl)methanesulfonamide [ACD/IUPAC Name]
N-(4-Bromophényl)méthanesulfonamide [French] [ACD/IUPAC Name]
N-(4-Bromphenyl)methansulfonamid [German] [ACD/IUPAC Name]
(4-bromophenyl)(methylsulfonyl)amine
[4284-50-8] [RN]
N-(4-Bromophenyl)-methanesulfonamide
More...

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

680508_ALDRICH [DBID]
TimTec1_002390 [DBID]
ZINC00093613 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 333.0±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 155.2±28.4 °C
Index of Refraction: 1.624
Molar Refractivity: 51.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.22
ACD/KOC (pH 5.5): 266.38
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 10.89
ACD/KOC (pH 7.4): 168.37
Polar Surface Area: 55 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 146.1±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000349 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):  396.8
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4472.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.280E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -4.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5181
   Biowin2 (Non-Linear Model)     :   0.0979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5105  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3334  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1681
   Biowin6 (MITI Non-Linear Model):   0.0634
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3748
 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):  0.0465 Pa (0.000349 mm Hg)
  Log Koa (Koawin est  ): 6.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.45E-005 
       Octanol/air (Koa) model:  1.56E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00232 
       Mackay model           :  0.00513 
       Octanol/air (Koa) model:  0.000124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2872 E-12 cm3/molecule-sec
      Half-Life =     0.805 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.660 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00373 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.8
      Log Koc:  1.856 

 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 = 0.900 (BCF = 7.947)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1997  hours   (83.21 days)
    Half-Life from Model Lake : 2.192E+004  hours   (913.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       0.764           19.3         1000       
   Water     28.3            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 890 hr

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