ChemSpider 2D Image | MFCD00152452 | C9H13NO2S

MFCD00152452

  • Molecular FormulaC9H13NO2S
  • Average mass199.270 Da
  • Monoisotopic mass199.066696 Da
  • ChemSpider ID11250

More details:






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

4,N,N-Trimethyl-benzenesulfonamide
Benzenesulfonamide, N,N,4-trimethyl- [ACD/Index Name]
MFCD00152452
N,N,4-Trimethylbenzenesulfonamide [ACD/IUPAC Name]
N,N,4-Triméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N,N,4-Trimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
N1,N1,4-trimethylbenzene-1-sulfonamide
[599-69-9]
1698411-72-1 [RN]
209-971-7 [EINECS]
More...

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

992S798SJB [DBID]
AI3-00815 [DBID]
BAS 00623094 [DBID]
BRN 1873124 [DBID]
Enamine_005742 [DBID]
NSC 2229 [DBID]
NSC2229 [DBID]
ZINC04301114 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 298.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.8±3.0 kJ/mol
Flash Point: 134.0±25.4 °C
Index of Refraction: 1.535
Molar Refractivity: 53.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.71
ACD/KOC (pH 5.5): 214.72
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.71
ACD/KOC (pH 7.4): 214.72
Polar Surface Area: 46 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 171.2±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000236  (Modified Grain method)
    Subcooled liquid VP: 0.00105 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):  1918
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  842.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.226E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -4.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7073
   Biowin2 (Non-Linear Model)     :   0.6805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6840  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1945
   Biowin6 (MITI Non-Linear Model):   0.0831
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0766
 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):  0.14 Pa (0.00105 mm Hg)
  Log Koa (Koawin est  ): 5.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-005 
       Octanol/air (Koa) model:  1.04E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000773 
       Mackay model           :  0.00171 
       Octanol/air (Koa) model:  8.3E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7539 E-12 cm3/molecule-sec
      Half-Life =     2.849 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.192 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  431.3
      Log Koc:  2.635 

 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 = 0.528 (BCF = 3.372)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      368.8  hours   (15.37 days)
    Half-Life from Model Lake :       4141  hours   (172.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.39            68.4         1000       
   Water     38.7            900          1000       
   Soil      58.8            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 717 hr




                    

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