ChemSpider 2D Image | 6-[(4-Azido-2-nitrophenyl)amino]hexanoic acid | C12H16N5O4

6-[(4-Azido-2-nitrophenyl)amino]hexanoic acid

  • Molecular FormulaC12H16N5O4
  • Average mass293.279 Da
  • Monoisotopic mass293.112396 Da
  • ChemSpider ID2301425

More details:

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

6-[(4-Azido-2-nitrophenyl)amino]hexanoic acid [ACD/IUPAC Name]
6-[(4-Azido-2-nitrophenyl)amino]hexansäure [German] [ACD/IUPAC Name]
Acide 6-[(4-azido-2-nitrophényl)amino]hexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 6-[(4-azido-2-nitrophenyl)amino]- [ACD/Index Name]
58775-38-5 [RN]
6-(2-nitro-4-azidophenylamino)caproate
6-(4'-Azido-2'-nitrophenylamino)hexanoate
6-ANH
Hexanoic acid, 6-((4-azido-2-nitrophenyl)amino)-
N-4-Azido-2-nitrophenyl-6-aminocaproic acid
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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: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 23.80
ACD/KOC (pH 5.5): 196.86
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.14
Polar Surface Area: 108 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) =  -3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-014  (Modified Grain method)
    Subcooled liquid VP: 2.42E-011 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: -3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.255 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 :   3.00E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.017E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.11  (KowWin est)
  Log Kaw used:  -17.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1413
   Biowin2 (Non-Linear Model)     :   0.0071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6089  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0650
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0631
 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):  3.23E-009 Pa (2.42E-011 mm Hg)
  Log Koa (Koawin est  ): 14.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  930 
       Octanol/air (Koa) model:  155 
   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 =  18.4175 E-12 cm3/molecule-sec
      Half-Life =     0.581 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.969 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]:
    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: -3.11 (estimated)

 Volatilization from Water:
    Henry LC:  3E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.348E+016  hours   (1.395E+015 days)
    Half-Life from Model Lake : 3.652E+017  hours   (1.522E+016 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       2.88e-008       13.9         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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