ChemSpider 2D Image | N-(2,4-Dinitrophenyl)isoleucine | C12H15N3O6

N-(2,4-Dinitrophenyl)isoleucine

  • Molecular FormulaC12H15N3O6
  • Average mass297.264 Da
  • Monoisotopic mass297.096100 Da
  • ChemSpider ID227842

More details:

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

Isoleucine, N-(2,4-dinitrophenyl)- [ACD/Index Name]
N-(2,4-Dinitrophenyl)isoleucin [German] [ACD/IUPAC Name]
N-(2,4-Dinitrophenyl)isoleucine [ACD/IUPAC Name]
N-(2,4-Dinitrophényl)isoleucine [French] [ACD/IUPAC Name]
(2S,3S)-2-((2,4-Dinitrophenyl)amino)-3-methylpentanoic acid
1655-56-7 [RN]
2-(2,4-dinitroanilino)-3-methylpentanoic acid
2-[(2,4-dinitrophenyl)amino]-3-methylpentanoic acid
26289-29-2 [RN]
879276-54-7 [RN]
More...

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

D9879_SIGMA [DBID]
NCIOpen2_007123 [DBID]
NSC89628 [DBID]
NSC96418 [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: 509.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 262.1±30.1 °C
Index of Refraction: 1.616
Molar Refractivity: 73.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.15
ACD/LogD (pH 7.4): -0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 141 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 210.5±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-008  (Modified Grain method)
    Subcooled liquid VP: 6.17E-007 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):  103.9
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.668E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -10.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1651
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4327  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4793  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5504
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4342
 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):  8.23E-005 Pa (6.17E-007 mm Hg)
  Log Koa (Koawin est  ): 13.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0365 
       Octanol/air (Koa) model:  7.45 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.568 
       Mackay model           :  0.745 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2485 E-12 cm3/molecule-sec
      Half-Life =     0.481 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.769 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.657 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.18
      Log Koc:  1.904 

 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: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  6.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.539E+009  hours   (6.412E+007 days)
    Half-Life from Model Lake : 1.679E+010  hours   (6.995E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       1.42e-005       11.5         1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.247           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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