ChemSpider 2D Image | MFCD00547427 | C21H22N4O8

MFCD00547427

  • Molecular FormulaC21H22N4O8
  • Average mass458.421 Da
  • Monoisotopic mass458.143768 Da
  • ChemSpider ID2066754

More details:

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

2,6-BIS-(4-NITRO-BENZOYLAMINO)-HEXANOIC ACID METHYL ESTER
Lysine, N2,N6-bis(4-nitrobenzoyl)-, methyl ester [ACD/Index Name]
methyl 2,6-bis[(4-nitrobenzoyl)amino]hexanoate
Methyl N2,N6-bis(4-nitrobenzoyl)lysinate [ACD/IUPAC Name]
Methyl-N2,N6-bis(4-nitrobenzoyl)lysinat [German] [ACD/IUPAC Name]
MFCD00547427
N2,N6-Bis(4-nitrobenzoyl)lysinate de méthyle [French] [ACD/IUPAC Name]
1396962-86-9 [RN]
AC1MDBV9
AGN-PC-0KL4DC
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/33195023 [DBID]
MLS000573044 [DBID]
SMR000184974 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 741.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 108.2±3.0 kJ/mol
    Flash Point: 402.4±32.9 °C
    Index of Refraction: 1.594
    Molar Refractivity: 115.7±0.3 cm3
    #H bond acceptors: 12
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 2.66
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 45.53
    ACD/KOC (pH 5.5): 535.33
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 45.53
    ACD/KOC (pH 7.4): 535.30
    Polar Surface Area: 176 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 57.8±3.0 dyne/cm
    Molar Volume: 341.1±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-016  (Modified Grain method)
    Subcooled liquid VP: 1.88E-013 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):  2.974
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7253 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.799E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -16.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5137
   Biowin2 (Non-Linear Model)     :   0.7199
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8787  (months      )
   Biowin4 (Primary Survey Model) :   3.6094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2167
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4609
 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):  2.51E-011 Pa (1.88E-013 mm Hg)
  Log Koa (Koawin est  ): 18.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+005 
       Octanol/air (Koa) model:  2.24E+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 =  23.5104 E-12 cm3/molecule-sec
      Half-Life =     0.455 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.459 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    :  5788
      Log Koc:  3.763 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.561E-003  L/mol-sec
  Kb Half-Life at pH 8:      14.070  years  
  Kb Half-Life at pH 7:     140.699  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.335 (BCF = 21.61)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.071E+015  hours   (4.464E+013 days)
    Half-Life from Model Lake : 1.169E+016  hours   (4.87E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       7.13e-005       10.9         1000       
   Water     13.2            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.149           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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