ChemSpider 2D Image | 5-Bromo-N-cyclopropyl-2-methylbenzenesulfonamide | C10H12BrNO2S

5-Bromo-N-cyclopropyl-2-methylbenzenesulfonamide

  • Molecular FormulaC10H12BrNO2S
  • Average mass290.177 Da
  • Monoisotopic mass288.977203 Da
  • ChemSpider ID7071038

More details:

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

5-Brom-N-cyclopropyl-2-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
5-Bromo-N-cyclopropyl-2-methylbenzenesulfonamide [ACD/IUPAC Name]
5-Bromo-N-cyclopropyl-2-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 5-bromo-N-cyclopropyl-2-methyl- [ACD/Index Name]
1183975-78-1 [RN]
5-bromo-N-cyclopropyl-2-methylbenzene-1-sulfonamide
MFCD12515647

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

ZINC07667822 [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: 402.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 197.0±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 63.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 73.01
ACD/KOC (pH 5.5): 750.61
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 73.00
ACD/KOC (pH 7.4): 750.52
Polar Surface Area: 55 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 177.8±5.0 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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-006  (Modified Grain method)
    Subcooled liquid VP: 4.53E-005 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):  33.46
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.536 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.165E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -4.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5537
   Biowin2 (Non-Linear Model)     :   0.0986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3471  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2070  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1337
   Biowin6 (MITI Non-Linear Model):   0.0343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0226
 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):  0.00604 Pa (4.53E-005 mm Hg)
  Log Koa (Koawin est  ): 7.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000497 
       Octanol/air (Koa) model:  2.22E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0176 
       Mackay model           :  0.0382 
       Octanol/air (Koa) model:  0.00178 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0601 E-12 cm3/molecule-sec
      Half-Life =    10.089 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  414.1
      Log Koc:  2.617 

 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 = 1.664 (BCF = 46.1)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3148  hours   (131.2 days)
    Half-Life from Model Lake : 3.448E+004  hours   (1437 days)

 Removal In Wastewater Treatment:
    Total removal:               6.35  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.14            242          1000       
   Water     15.8            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.421           8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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