ChemSpider 2D Image | sulfosuccinimidyl 6-((4-azido-2-nitrophenyl)amino)hexanoate | C16H19N6O9S

sulfosuccinimidyl 6-((4-azido-2-nitrophenyl)amino)hexanoate

  • Molecular FormulaC16H19N6O9S
  • Average mass470.414 Da
  • Monoisotopic mass470.085602 Da
  • ChemSpider ID2300000

More details:

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

1-({6-[(4-Azido-2-nitrophenyl)amino]hexanoyl}oxy)-2,5-dioxo-3-pyrrolidinesulfonic acid [ACD/IUPAC Name]
1-({6-[(4-Azido-2-nitrophenyl)amino]hexanoyl}oxy)-2,5-dioxo-3-pyrrolidinsulfonsäure [German] [ACD/IUPAC Name]
102568-43-4 [RN]
3-Pyrrolidinesulfonic acid, 1-[[6-[(4-azido-2-nitrophenyl)amino]-1-oxohexyl]oxy]-2,5-dioxo- [ACD/Index Name]
Acide 1-({6-[(4-azido-2-nitrophényl)amino]hexanoyl}oxy)-2,5-dioxo-3-pyrrolidinesulfonique [French] [ACD/IUPAC Name]
sulfosuccinimidyl 6-((4-azido-2-nitrophenyl)amino)hexanoate
1-((6-((4-Azido-2-nitrophenyl)amino)-1-oxohexyl)oxy)-2,5-dioxo-3-pyrrolidinesulfonic acid
1-({6-[(4-AZIDO-2-NITROPHENYL)AMINO]HEXANOYL}OXY)-2,5-DIOXOPYRROLIDINE-3-SULFONIC ACID
3-Pyrrolidinesulfonic acid, 1-((6-((4-azido-2-nitrophenyl)amino)-1-oxohexyl)oxy)-2,5-dioxo-
Hexanoic acid, 6-[(4-azido-2-nitrophenyl)amino]-, 2,5-dioxo-3-sulfo-1-pyrrolidinyl ester
More...

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 15
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 0.29
ACD/LogD (pH 5.5): -3.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 197 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -6.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  903.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-027  (Modified Grain method)
    Subcooled liquid VP: 1.74E-023 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):  4824
       log Kow used: -6.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7272e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.359E-031 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.37  (KowWin est)
  Log Kaw used:  -26.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0927
   Biowin2 (Non-Linear Model)     :   0.2196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0454  (months      )
   Biowin4 (Primary Survey Model) :   3.1280  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7410
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3304
 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):  2.32E-021 Pa (1.74E-023 mm Hg)
  Log Koa (Koawin est  ): 20.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+015 
       Octanol/air (Koa) model:  8.26E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.9121 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.386 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.047E+003  L/mol-sec
  Kb Half-Life at pH 8:       1.639  minutes
  Kb Half-Life at pH 7:      16.392  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -6.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.101E+025  hours   (1.709E+024 days)
    Half-Life from Model Lake : 4.473E+026  hours   (1.864E+025 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       5.88e-005       6.77         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

Click to predict properties on the Chemicalize site


Advertisement