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Search term: IEYJQEQLVBVCAQ-UHFFFAOYSA-N (Found by synonym)
ChemSpider 2D Image | 4-({4-[(Hexyloxy)carbonyl]phenyl}amino)-3,5-dinitrobenzoic acid | C20H21N3O8

4-({4-[(Hexyloxy)carbonyl]phenyl}amino)-3,5-dinitrobenzoic acid

  • Molecular FormulaC20H21N3O8
  • Average mass431.396 Da
  • Monoisotopic mass431.132874 Da
  • ChemSpider ID2345423

More details:

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

4-({4-[(Hexyloxy)carbonyl]phenyl}amino)-3,5-dinitrobenzoesäure [German] [ACD/IUPAC Name]
4-({4-[(Hexyloxy)carbonyl]phenyl}amino)-3,5-dinitrobenzoic acid [ACD/IUPAC Name]
Acide 4-({4-[(hexyloxy)carbonyl]phényl}amino)-3,5-dinitrobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[4-[(hexyloxy)carbonyl]phenyl]amino]-3,5-dinitro- [ACD/Index Name]
299965-41-6 [RN]
4-((4-((hexyloxy)carbonyl)phenyl)amino)-3,5-dinitrobenzoic acid
4-(4-Hexyloxycarbonyl-phenylamino)-3,5-dinitro-benzoic acid
4-{4-[(hexyloxy)carbonyl]anilino}-3,5-bisnitrobenzoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1911376/
IEYJQEQLVBVCAQ-UHFFFAOYSA-N

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

AG-690/32522055 [DBID]
BAS 00040423 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 563.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.1±3.0 kJ/mol
    Flash Point: 294.5±30.1 °C
    Index of Refraction: 1.627
    Molar Refractivity: 110.6±0.3 cm3
    #H bond acceptors: 11
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 2
    ACD/LogP: 7.34
    ACD/LogD (pH 5.5): 4.14
    ACD/BCF (pH 5.5): 236.35
    ACD/KOC (pH 5.5): 396.77
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 32.99
    ACD/KOC (pH 7.4): 55.38
    Polar Surface Area: 167 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 62.5±3.0 dyne/cm
    Molar Volume: 312.1±3.0 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) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-013  (Modified Grain method)
    Subcooled liquid VP: 1.09E-010 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):  0.01273
       log Kow used: 6.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00029055 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.454E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  -11.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1578
   Biowin2 (Non-Linear Model)     :   0.1550
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2981  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0867
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2724
 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):  1.45E-008 Pa (1.09E-010 mm Hg)
  Log Koa (Koawin est  ): 17.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  206 
       Octanol/air (Koa) model:  1.37E+005 
   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 =  55.2962 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.321 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    :  2291
      Log Koc:  3.360 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.637E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.039  years  
  Kb Half-Life at pH 7:      60.394  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.750 (BCF = 56.23)
       log Kow used: 6.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.361E+010  hours   (9.839E+008 days)
    Half-Life from Model Lake : 2.576E+011  hours   (1.073E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.43  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.66  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       0.00277         4.64         1000       
   Water     3.08            900          1000       
   Soil      47.2            1.8e+003     1000       
   Sediment  49.8            8.1e+003     0          
     Persistence Time: 3.41e+003 hr

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