ChemSpider 2D Image | 1-(2,4-Dinitrophenyl)-L-prolyl-L-leucylglycine | C19H25N5O8

1-(2,4-Dinitrophenyl)-L-prolyl-L-leucylglycine

  • Molecular FormulaC19H25N5O8
  • Average mass451.431 Da
  • Monoisotopic mass451.170319 Da
  • ChemSpider ID4957498

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-(2,4-Dinitrophenyl)-L-prolyl-L-leucylglycin [German] [ACD/IUPAC Name]
1-(2,4-Dinitrophenyl)-L-prolyl-L-leucylglycine [ACD/IUPAC Name]
1-(2,4-Dinitrophényl)-L-prolyl-L-leucylglycine [French] [ACD/IUPAC Name]
265-993-7 [EINECS]
65985-66-2 [RN]
Glycine, 1-(2,4-dinitrophenyl)-L-prolyl-L-leucyl- [ACD/Index Name]
[(2S)-2-{[(2S)-1-(2,4-DINITROPHENYL)PYRROLIDIN-2-YL]FORMAMIDO}-4-METHYLPENTANAMIDO]ACETIC ACID
Glycine,1-(2,4-dinitrophenyl)-L-prolyl-L-leucyl-
N-(N-(1-(2,4-Dinitrophenyl)-L-prolyl)-L-leucyl)glycine
N-[N-[1-(2,4-dinitrophenyl)-L-prolyl]-L-leucyl]glycine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 793.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.1±3.0 kJ/mol
Flash Point: 433.8±32.9 °C
Index of Refraction: 1.592
Molar Refractivity: 109.9±0.3 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.10
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.15
ACD/LogD (pH 7.4): -1.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 190 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 64.1±3.0 dyne/cm
Molar Volume: 324.6±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  715.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-017  (Modified Grain method)
    Subcooled liquid VP: 6.33E-014 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):  8.914
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11532 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.33E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.432E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -16.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2103
   Biowin2 (Non-Linear Model)     :   0.0098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8638  (months      )
   Biowin4 (Primary Survey Model) :   3.4881  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5619
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6616
 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):  8.44E-012 Pa (6.33E-014 mm Hg)
  Log Koa (Koawin est  ): 18.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55E+005 
       Octanol/air (Koa) model:  1.13E+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 =  52.4815 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.446 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    :  491.4
      Log Koc:  2.691 

 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: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.33E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.697E+015  hours   (7.071E+013 days)
    Half-Life from Model Lake : 1.851E+016  hours   (7.714E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       0.00017         4.89         1000       
   Water     20.3            1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 2.03e+003 hr

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