ChemSpider 2D Image | 11-[(5-Azido-2-hydroxybenzoyl)amino]undecanoic acid | C18H27N4O4

11-[(5-Azido-2-hydroxybenzoyl)amino]undecanoic acid

  • Molecular FormulaC18H27N4O4
  • Average mass362.423 Da
  • Monoisotopic mass362.195404 Da
  • ChemSpider ID2301388

More details:






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

11-[(5-Azido-2-hydroxybenzoyl)amino]undecanoic acid [ACD/IUPAC Name]
11-[(5-Azido-2-hydroxybenzoyl)amino]undecansäure [German] [ACD/IUPAC Name]
Acide 11-[(5-azido-2-hydroxybenzoyl)amino]undécanoïque [French] [ACD/IUPAC Name]
Undecanoic acid, 11-[(5-azido-2-hydroxybenzoyl)amino]- [ACD/Index Name]
11-(5'-Azidosalicylamido)undecanoic acid
11-[(5-AZIDO-2-HYDROXYPHENYL)FORMAMIDO]UNDECANOIC ACID
11-Asaua
151059-75-5 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 310.79
ACD/KOC (pH 5.5): 1255.97
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 4.07
ACD/KOC (pH 7.4): 16.44
Polar Surface Area: 99 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) =  -1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  741.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-019  (Modified Grain method)
    Subcooled liquid VP: 4.71E-016 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):  3536
       log Kow used: -1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.278 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Surfactants-cationic-acid
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.570E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.17  (KowWin est)
  Log Kaw used:  -20.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9732
   Biowin2 (Non-Linear Model)     :   0.8900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7628  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9541  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5125
   Biowin6 (MITI Non-Linear Model):   0.3665
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0716
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.28E-014 Pa (4.71E-016 mm Hg)
  Log Koa (Koawin est  ): 18.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.78E+007 
       Octanol/air (Koa) model:  1.85E+006 
   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 =  35.0754 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.659 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  144.8
      Log Koc:  2.161 

 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: -1.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.097E+018  hours   (2.124E+017 days)
    Half-Life from Model Lake :  5.56E+019  hours   (2.317E+018 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       2.6e-005        7.32         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





Feedback Form