ChemSpider 2D Image | N-Phenyltaurine | C8H11NO3S

N-Phenyltaurine

  • Molecular FormulaC8H11NO3S
  • Average mass201.243 Da
  • Monoisotopic mass201.045959 Da
  • ChemSpider ID394102

More details:

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

2-(phenylamino)ethanesulfonic acid
2-Anilinoethanesulfonic acid [ACD/IUPAC Name]
2-Anilinoethansulfonsäure [German] [ACD/IUPAC Name]
2-PHENYLAMINO-ETHANESULFONIC ACID
Acide 2-anilinoéthanesulfonique [French] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-(phenylamino)- [ACD/Index Name]
N-Phenyltaurine
2-(phenylamino)ethane-1-sulfonic acid
2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID
58928-14-6 [RN]
More...

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

171 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.612
Molar Refractivity: 50.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.51
ACD/LogD (pH 5.5): -3.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 143.9±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) =  -1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-007  (Modified Grain method)
    Subcooled liquid VP: 1.86E-006 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):  3749
       log Kow used: -1.10 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.356E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.10  (KowWin est)
  Log Kaw used:  -10.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6544
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8341  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6310  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0957
   Biowin6 (MITI Non-Linear Model):   0.0452
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3513
 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):  0.000248 Pa (1.86E-006 mm Hg)
  Log Koa (Koawin est  ): 9.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0121 
       Octanol/air (Koa) model:  0.000502 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.304 
       Mackay model           :  0.492 
       Octanol/air (Koa) model:  0.0386 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.6308 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.349 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.398 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.10 (estimated)

 Volatilization from Water:
    Henry LC:  9.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.752E+008  hours   (3.647E+007 days)
    Half-Life from Model Lake : 9.548E+009  hours   (3.978E+008 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       3.33e-005       4.7          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