ChemSpider 2D Image | 3-Amino-N,N-diethylbenzenesulfonamide | C10H16N2O2S

3-Amino-N,N-diethylbenzenesulfonamide

  • Molecular FormulaC10H16N2O2S
  • Average mass228.311 Da
  • Monoisotopic mass228.093246 Da
  • ChemSpider ID2236142

More details:

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

10372-41-5 [RN]
3-Amino-N,N-diethylbenzene-1-sulfonamide
3-Amino-N,N-diethylbenzenesulfonamide [ACD/IUPAC Name]
3-Amino-N,N-diéthylbenzènesulfonamide [French] [ACD/IUPAC Name]
3-Amino-N,N-diethylbenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 3-amino-N,N-diethyl- [ACD/Index Name]
[(3-aminophenyl)sulfonyl]diethylamine
[10372-41-5] [RN]
3-Amino- N , N -diethyl-benzenesulfonamide
3-AMINO-N,N-DIETHYL-BENZENESULFONAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05262649 [DBID]
CCRIS 4693 [DBID]
MFCD02720457 [DBID]
ZINC03885335 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 388.4±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.8±3.0 kJ/mol
    Flash Point: 188.7±28.4 °C
    Index of Refraction: 1.561
    Molar Refractivity: 61.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.89
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 5.92
    ACD/KOC (pH 5.5): 124.07
    ACD/LogD (pH 7.4): 1.32
    ACD/BCF (pH 7.4): 5.95
    ACD/KOC (pH 7.4): 124.81
    Polar Surface Area: 72 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 190.3±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-006  (Modified Grain method)
    Subcooled liquid VP: 4.66E-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):  3485
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3211.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.164E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -7.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4051
   Biowin2 (Non-Linear Model)     :   0.1052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5597  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4100  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0078
   Biowin6 (MITI Non-Linear Model):   0.0196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0694
 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):  0.00621 Pa (4.66E-005 mm Hg)
  Log Koa (Koawin est  ): 8.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000483 
       Octanol/air (Koa) model:  6.1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0171 
       Mackay model           :  0.0372 
       Octanol/air (Koa) model:  0.00485 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.7214 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.152 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  269.1
      Log Koc:  2.430 

 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 = 0.157 (BCF = 1.435)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.966E+005  hours   (2.902E+004 days)
    Half-Life from Model Lake : 7.599E+006  hours   (3.166E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0159          6.3          1000       
   Water     39.6            900          1000       
   Soil      60.3            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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