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ChemSpider 2D Image | N-(2-Naphthylsulfonyl)-beta-alanine | C13H13NO4S

N-(2-Naphthylsulfonyl)-β-alanine

  • Molecular FormulaC13H13NO4S
  • Average mass279.312 Da
  • Monoisotopic mass279.056519 Da
  • ChemSpider ID321982

More details:

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

3-[(2-naphthylsulfonyl)amino]propanoic acid
N-(2-Naphthylsulfonyl)-β-alanin [German] [ACD/IUPAC Name]
N-(2-Naphthylsulfonyl)-β-alanine [ACD/IUPAC Name]
N-(2-Naphtylsulfonyl)-β-alanine [French] [ACD/IUPAC Name]
β-Alanine, N-(2-naphthalenylsulfonyl)- [ACD/Index Name]
[100394-14-7] [RN]
100394-14-7 [RN]
3-(naphthalene-2-sulfonamido)propanoic acid
3-(Naphthalene-2-sulfonylamino)propionic acid
3-(Naphthalene-2-sulfonylamino)-propionic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01249750 [DBID]
A2214/0093195 [DBID]
AIDS132631 [DBID]
AIDS-132631 [DBID]
BAS 01117761 [DBID]
MLS000123153 [DBID]
NCI60_008557 [DBID]
NSC626995 [DBID]
SMR000123744 [DBID]
TimTec1_004847 [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: 528.6±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 273.5±30.7 °C
    Index of Refraction: 1.636
    Molar Refractivity: 72.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.01
    ACD/LogD (pH 5.5): 0.62
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.40
    ACD/LogD (pH 7.4): -1.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 92 Å2
    Polarizability: 28.7±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 201.8±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-009  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  1267
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  584.13 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 :   8.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.325E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -10.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6873
   Biowin2 (Non-Linear Model)     :   0.4220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9465  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8303  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2187
   Biowin6 (MITI Non-Linear Model):   0.0628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4068
 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):  2.48E-005 Pa (1.86E-007 mm Hg)
  Log Koa (Koawin est  ): 12.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.121 
       Octanol/air (Koa) model:  0.387 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.814 
       Mackay model           :  0.906 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.6836 E-12 cm3/molecule-sec
      Half-Life =     0.641 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.693 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.86 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  423.8
      Log Koc:  2.627 

 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: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  8.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.096E+009  hours   (4.566E+007 days)
    Half-Life from Model Lake : 1.195E+010  hours   (4.981E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.000129        15.4         1000       
   Water     25.7            360          1000       
   Soil      74.2            720          1000       
   Sediment  0.0724          3.24e+003    0          
     Persistence Time: 682 hr

    Click to predict properties on the Chemicalize site


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