ChemSpider 2D Image | 5-Amino-N-(2-hydroxyethyl)-2,3-dimethylbenzenesulfonamide | C10H16N2O3S

5-Amino-N-(2-hydroxyethyl)-2,3-dimethylbenzenesulfonamide

  • Molecular FormulaC10H16N2O3S
  • Average mass244.311 Da
  • Monoisotopic mass244.088165 Da
  • ChemSpider ID105127

More details:

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

247-268-7 [EINECS]
25797-78-8 [RN]
5-Amino-N-(2-hydroxyethyl)-2,3-dimethylbenzenesulfonamide [ACD/IUPAC Name]
5-Amino-N-(2-hydroxyéthyl)-2,3-diméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
5-Amino-N-(2-hydroxyethyl)-2,3-dimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 5-amino-N-(2-hydroxyethyl)-2,3-dimethyl- [ACD/Index Name]
[(3-amino-5,6-dimethylphenyl)sulfonyl](2-hydroxyethyl)amine
2,3-Dimethyl-5-aminobenzenesulfethanolamide
5-Amino-2,3-Dimethyl-N-(2-Hydroxyethyl)benzenesulfonamide
5-amino-n-(2-hydroxyethyl)-2,3-dimethyl-benzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 484.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 246.8±31.5 °C
Index of Refraction: 1.580
Molar Refractivity: 62.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.26
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.15
ACD/KOC (pH 5.5): 38.40
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.16
ACD/KOC (pH 7.4): 38.73
Polar Surface Area: 101 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 188.9±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) =  0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-009  (Modified Grain method)
    Subcooled liquid VP: 3.93E-008 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):  2.35e+004
       log Kow used: 0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9137e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.518E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.04  (KowWin est)
  Log Kaw used:  -12.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6656
   Biowin2 (Non-Linear Model)     :   0.4761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5346  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3793  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1870
   Biowin6 (MITI Non-Linear Model):   0.0458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1914
 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):  5.24E-006 Pa (3.93E-008 mm Hg)
  Log Koa (Koawin est  ): 12.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.573 
       Octanol/air (Koa) model:  0.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.7681 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.446 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.89
      Log Koc:  1.228 

 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: 0.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.717E+010  hours   (1.965E+009 days)
    Half-Life from Model Lake : 5.146E+011  hours   (2.144E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.51e-006       2.89         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr

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