ChemSpider 2D Image | 5-{2-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-2-oxoethoxy}-1-naphthalenesulfonic acid | C16H13NO8S

5-{2-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-2-oxoethoxy}-1-naphthalenesulfonic acid

  • Molecular FormulaC16H13NO8S
  • Average mass379.341 Da
  • Monoisotopic mass379.036194 Da
  • ChemSpider ID128750

More details:

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

1-Naphthalenesulfonic acid, 5-[2-[(2,5-dioxo-1-pyrrolidinyl)oxy]-2-oxoethoxy]- [ACD/Index Name]
5-{2-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-2-oxoethoxy}-1-naphthalenesulfonic acid [ACD/IUPAC Name]
5-{2-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-2-oxoethoxy}-1-naphthalinsulfonsäure [German] [ACD/IUPAC Name]
Acide 5-{2-[(2,5-dioxo-1-pyrrolidinyl)oxy]-2-oxoéthoxy}-1-naphtalènesulfonique [French] [ACD/IUPAC Name]
1-Naphthalenesulfonic acid, 5-(2-((2,5-dioxo-1-pyrrolidinyl)oxy)-2-oxoethoxy)-
5-Sulfo-1-naphthoxyacetic acid N-hydroxysuccinimide ester
88924-72-5 [RN]
AEDNH

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.694
Molar Refractivity: 88.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.71
ACD/LogD (pH 5.5): -4.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 136 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 85.1±5.0 dyne/cm
Molar Volume: 229.5±5.0 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) =  -2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-018  (Modified Grain method)
    Subcooled liquid VP: 3.26E-015 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: -2.88 (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:
       Imides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.226E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.88  (KowWin est)
  Log Kaw used:  -15.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4751
   Biowin2 (Non-Linear Model)     :   0.2390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4450  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3992  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0609
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1493
 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):  4.35E-013 Pa (3.26E-015 mm Hg)
  Log Koa (Koawin est  ): 12.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E+006 
       Octanol/air (Koa) model:  1.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.6665 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.08
      Log Koc:  1.682 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.729E+005  L/mol-sec
  Kb Half-Life at pH 8:       1.466  seconds
  Kb Half-Life at pH 7:      14.655  seconds

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.468E+014  hours   (1.028E+013 days)
    Half-Life from Model Lake : 2.693E+015  hours   (1.122E+014 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       0.0329          7.4          1000       
   Water     46.9            900          1000       
   Soil      53              1.8e+003     1000       
   Sediment  0.09            8.1e+003     0          
     Persistence Time: 936 hr

Click to predict properties on the Chemicalize site


Advertisement