N,N-Dimethylbenzenesulfonamide C8H11NO2S structure

C8H11NO2S structure
Molecular Formula C8H11NO2S
Average mass 185.243 Da
Density 1.2±0.1 g/cm3
Boiling Point 283.9±23.0 °C at 760 mmHg
Flash Point 125.5±22.6 °C
Molar Refractivity 48.7±0.4 cm3
Polarizability 19.3±0.5 10-24cm3
Surface Tension 40.0±3.0 dyne/cm
Molar Volume 155.0±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1449 (estimated with error: 89) NIST Spectra mainlib_374246
    • Retention Index (Linear):

      1548 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 14417017; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Todua, N.G., Retention Data. NIST Mass Spectrometry Data Center., 2011.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 283.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 125.5±22.6 °C
Index of Refraction: 1.541
Molar Refractivity: 48.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.91
ACD/KOC (pH 5.5): 124.07
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.91
ACD/KOC (pH 7.4): 124.07
Polar Surface Area: 46 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 155.0±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) = 1.05
 Log Kow (Exper. database match) = 1.35
 Exper. Ref: Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 297.28 (Adapted Stein & Brown method)
 Melting Pt (deg C): 78.50 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000698 (Modified Grain method)
 Subcooled liquid VP: 0.00225 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): 3650
 log Kow used: 1.35 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2625 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.04E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.661E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.35 (exp database)
 Log Kaw used: -4.079 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.429
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7874
 Biowin2 (Non-Linear Model) : 0.8982
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8118 (weeks )
 Biowin4 (Primary Survey Model) : 3.5854 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2030
 Biowin6 (MITI Non-Linear Model): 0.1013
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4180
 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): 0.3 Pa (0.00225 mm Hg)
 Log Koa (Koawin est ): 5.429
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1E-005 
 Octanol/air (Koa) model: 6.59E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000361 
 Mackay model : 0.000799 
 Octanol/air (Koa) model: 5.27E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.9465 E-12 cm3/molecule-sec
 Half-Life = 3.630 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 43.561 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00058 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 266.3
 Log Koc: 2.425 

 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 = 0.340 (BCF = 2.185)
 log Kow used: 1.35 (expkow database)

 Volatilization from Water:
 Henry LC: 2.04E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 392 hours (16.33 days)
 Half-Life from Model Lake : 4391 hours (182.9 days)

 Removal In Wastewater Treatment:
 Total removal: 2.05 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.84 percent
 Total to Air: 0.12 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.55 87.1 1000 
 Water 38.4 360 1000 
 Soil 57 720 1000 
 Sediment 0.0851 3.24e+003 0 
 Persistence Time: 402 hr




 

Click to predict properties on the Chemicalize site