ChemSpider 2D Image | 4-[(E)-(4-Azidophenyl)diazenyl]-N-{6-[(2,5-dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl}benzamide | C23H24N7O5

4-[(E)-(4-Azidophenyl)diazenyl]-N-{6-[(2,5-dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl}benzamide

  • Molecular FormulaC23H24N7O5
  • Average mass477.473 Da
  • Monoisotopic mass477.176056 Da
  • ChemSpider ID2301435

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(E)-(4-Azidophenyl)diazenyl]-N-{6-[(2,5-dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl}benzamid [German] [ACD/IUPAC Name]
4-[(E)-(4-Azidophenyl)diazenyl]-N-{6-[(2,5-dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl}benzamide [ACD/IUPAC Name]
4-[(E)-(4-Azidophényl)diazényl]-N-{6-[(2,5-dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[(E)-2-(4-azidophenyl)diazenyl]-N-[6-[(2,5-dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]- [ACD/Index Name]
2,5-DIOXOPYRROLIDIN-1-YL 6-({4-[2-(4-AZIDOPHENYL)DIAZEN-1-YL]PHENYL}FORMAMIDO)HEXANOATE
74713-45-4 [RN]
Benzamide, 4-((4-azidophenyl)azo)-N-(6-((2,5-dioxo-1-pyrrolidinyl)oxy)-6-oxohexyl)-
N-(4-(4-Azidophenylazo)benzoyl)-6-aminohexyl-N'-oxysuccinimide ester
Nabahs

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: 12
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 122.37
ACD/KOC (pH 5.5): 1086.34
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 122.37
ACD/KOC (pH 7.4): 1086.34
Polar Surface Area: 130 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) =  -4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  917.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-023  (Modified Grain method)
    Subcooled liquid VP: 1.83E-019 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):  4.899e+004
       log Kow used: -4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0058 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.67E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.588E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.03  (KowWin est)
  Log Kaw used:  -24.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4881
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7872  (months      )
   Biowin4 (Primary Survey Model) :   3.3100  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2876
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0430
 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):  2.44E-017 Pa (1.83E-019 mm Hg)
  Log Koa (Koawin est  ): 20.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E+011 
       Octanol/air (Koa) model:  8.39E+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 =  33.7353 E-12 cm3/molecule-sec
      Half-Life =     0.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.805 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    :  256.9
      Log Koc:  2.410 

 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: -4.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.67E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.92E+023  hours   (8E+021 days)
    Half-Life from Model Lake : 2.095E+024  hours   (8.728E+022 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       1.2e-006        7.61         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

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