ChemSpider 2D Image | N,N-Dimethylsulfanilamide | C8H12N2O2S

N,N-Dimethylsulfanilamide

  • Molecular FormulaC8H12N2O2S
  • Average mass200.258 Da
  • Monoisotopic mass200.061951 Da
  • ChemSpider ID66962

More details:

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

1709-59-7 [RN]
216-970-5 [EINECS]
4-amino-N,N-dimethyl-benzenesulfonamide
4-Amino-N,N-dimethylbenzenesulfonamide [ACD/IUPAC Name]
4-Amino-N,N-diméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
4-Amino-N,N-dimethylbenzenesulphonamide
4-Amino-N,N-dimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-amino-N,N-dimethyl- [ACD/Index Name]
MFCD00031428 [MDL number]
N,N-Dimethylsulfanilamide
More...

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

AN-2937 [DBID]
NSC 110777 [DBID]
NSC110777 [DBID]
UN2811 [DBID]
ZINC00167758 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 352.9±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 167.2±28.4 °C
Index of Refraction: 1.580
Molar Refractivity: 52.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.96
ACD/KOC (pH 5.5): 56.37
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.96
ACD/KOC (pH 7.4): 56.39
Polar Surface Area: 72 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 157.3±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) =  0.13
    Log Kow (Exper. database match) =  0.67
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000166 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):  1.168e+004
       log Kow used: 0.67 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33402 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.399E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (exp database)
  Log Kaw used:  -7.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4185
   Biowin2 (Non-Linear Model)     :   0.1491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6217  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0076
   Biowin6 (MITI Non-Linear Model):   0.0187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0174
 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):  0.0221 Pa (0.000166 mm Hg)
  Log Koa (Koawin est  ): 8.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  3.91E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00487 
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  0.00312 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.5440 E-12 cm3/molecule-sec
      Half-Life =     0.419 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.025 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0078 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.07
      Log Koc:  1.858 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.67 (expkow database)

 Volatilization from Water:
    Henry LC:  7.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.152E+006  hours   (4.801E+004 days)
    Half-Life from Model Lake : 1.257E+007  hours   (5.238E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00962         10           1000       
   Water     43.6            900          1000       
   Soil      56.3            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1e+003 hr

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