ChemSpider 2D Image | 2-Bromo-N,N-diethyl-4,5-dimethylbenzenesulfonamide | C12H18BrNO2S

2-Bromo-N,N-diethyl-4,5-dimethylbenzenesulfonamide

  • Molecular FormulaC12H18BrNO2S
  • Average mass320.246 Da
  • Monoisotopic mass319.024139 Da
  • ChemSpider ID771493

More details:

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

2-Brom-N,N-diethyl-4,5-dimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
2-Bromo-N,N-diethyl-4,5-dimethylbenzenesulfonamide [ACD/IUPAC Name]
2-Bromo-N,N-diéthyl-4,5-diméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 2-bromo-N,N-diethyl-4,5-dimethyl- [ACD/Index Name]
[(2-bromo-4,5-dimethylphenyl)sulfonyl]diethylamine

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

MLS000062170 [DBID]
SMR000070972 [DBID]
ZINC00454452 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 404.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 198.5±31.5 °C
Index of Refraction: 1.546
Molar Refractivity: 74.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 517.60
ACD/KOC (pH 5.5): 3049.86
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 517.60
ACD/KOC (pH 7.4): 3049.86
Polar Surface Area: 46 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 236.7±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-006  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  3.483
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7794 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.178E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -4.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5941
   Biowin2 (Non-Linear Model)     :   0.1128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2058  (months      )
   Biowin4 (Primary Survey Model) :   3.0951  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1252
   Biowin6 (MITI Non-Linear Model):   0.0303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2055
 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):  0.00332 Pa (2.49E-005 mm Hg)
  Log Koa (Koawin est  ): 8.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000904 
       Octanol/air (Koa) model:  3.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0316 
       Mackay model           :  0.0674 
       Octanol/air (Koa) model:  0.00282 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8188 E-12 cm3/molecule-sec
      Half-Life =     0.568 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.820 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0495 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4402
      Log Koc:  3.644 

 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 = 2.391 (BCF = 246)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        604  hours   (25.17 days)
    Half-Life from Model Lake :       6739  hours   (280.8 days)

 Removal In Wastewater Treatment:
    Total removal:              30.58  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.19  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.308           13.6         1000       
   Water     13.1            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  4.01            1.3e+004     0          
     Persistence Time: 1.72e+003 hr

Click to predict properties on the Chemicalize site


Advertisement