ChemSpider 2D Image | 2-Bromo-N-cyclopropylbenzenesulfonamide | C9H10BrNO2S

2-Bromo-N-cyclopropylbenzenesulfonamide

  • Molecular FormulaC9H10BrNO2S
  • Average mass276.150 Da
  • Monoisotopic mass274.961548 Da
  • ChemSpider ID6767190

More details:

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

2-Brom-N-cyclopropylbenzolsulfonamid [German] [ACD/IUPAC Name]
2-Bromo-N-cyclopropylbenzenesulfonamide [ACD/IUPAC Name]
2-Bromo-N-cyclopropylbenzènesulfonamide [French] [ACD/IUPAC Name]
951883-93-5 [RN]
Benzenesulfonamide, 2-bromo-N-cyclopropyl- [ACD/Index Name]
[951883-93-5] [RN]
2-Bromo-N-{4-[(4-methyl-1-piperidinyl)carbonyl]-phenyl}acetamide
2-BROMO-N-CYCLOPROPYLBENZENE-1-SULFONAMIDE
2-Bromo-N-cyclopropylbenzenesulphonamide
HC-6130
More...

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

CCRIS 4693 [DBID]
ZINC07375429 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H60861
      36/37/38 Alfa Aesar H60861
      H315-H319-H335 Alfa Aesar H60861
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H60861
      Warning Alfa Aesar H60861

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

Density: 1.7±0.1 g/cm3
Boiling Point: 384.3±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 186.2±28.4 °C
Index of Refraction: 1.646
Molar Refractivity: 58.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.19
ACD/KOC (pH 5.5): 288.44
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.19
ACD/KOC (pH 7.4): 288.41
Polar Surface Area: 55 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 60.4±5.0 dyne/cm
Molar Volume: 161.9±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.47E-006  (Modified Grain method)
    Subcooled liquid VP: 8.58E-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):  118.2
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  279.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.296E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -4.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5057
   Biowin2 (Non-Linear Model)     :   0.0698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4529  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2958  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1421
   Biowin6 (MITI Non-Linear Model):   0.0423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2538
 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):  0.0114 Pa (8.58E-005 mm Hg)
  Log Koa (Koawin est  ): 7.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000262 
       Octanol/air (Koa) model:  6.93E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00938 
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  0.000554 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8649 E-12 cm3/molecule-sec
      Half-Life =    12.367 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.015 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  255.7
      Log Koc:  2.408 

 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 = 1.242 (BCF = 17.47)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3392  hours   (141.3 days)
    Half-Life from Model Lake : 3.714E+004  hours   (1548 days)

 Removal In Wastewater Treatment:
    Total removal:               3.17  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       1.24            297          1000       
   Water     19.1            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  0.162           8.1e+003     0          
     Persistence Time: 1.25e+003 hr

Click to predict properties on the Chemicalize site


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