ChemSpider 2D Image | 2-(Benzylamino)ethanesulfonic acid | C9H13NO3S

2-(Benzylamino)ethanesulfonic acid

  • Molecular FormulaC9H13NO3S
  • Average mass215.269 Da
  • Monoisotopic mass215.061615 Da
  • ChemSpider ID10762074

More details:

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

2-(Benzylamino)ethanesulfonic acid [ACD/IUPAC Name]
2-(Benzylamino)ethansulfonsäure [German] [ACD/IUPAC Name]
Acide 2-(benzylamino)éthanesulfonique [French] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-[(phenylmethyl)amino]- [ACD/Index Name]
39775-17-2 [RN]
D53
MFCD24550579

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

Density: 1.3±0.0 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.572
Molar Refractivity: 54.6±0.0 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.18
ACD/LogD (pH 5.5): -2.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 21.7±0.0 10-24cm3
Surface Tension: 54.6±0.0 dyne/cm
Molar Volume: 166.1±0.0 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) =  -1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.27E-008  (Modified Grain method)
    Subcooled liquid VP: 8.58E-007 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):  1e+006
       log Kow used: -1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.059E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.19  (KowWin est)
  Log Kaw used:  -10.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0354
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9625  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7625  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1892
   Biowin6 (MITI Non-Linear Model):   0.0667
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7990
 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):  0.000114 Pa (8.58E-007 mm Hg)
  Log Koa (Koawin est  ): 9.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0262 
       Octanol/air (Koa) model:  0.00127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.486 
       Mackay model           :  0.677 
       Octanol/air (Koa) model:  0.0923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.5041 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.450 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.582 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.62
      Log Koc:  1.873 

 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: -1.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.816E+009  hours   (1.174E+008 days)
    Half-Life from Model Lake : 3.073E+010  hours   (1.28E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.5e-005        2.9          1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


Advertisement