ChemSpider 2D Image | Nopaline | C11H20N4O6

Nopaline

  • Molecular FormulaC11H20N4O6
  • Average mass304.300 Da
  • Monoisotopic mass304.138275 Da
  • ChemSpider ID97124

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

22350-70-5 [RN]
Acide N-[(1S)-4-carbamimidamido-1-carboxybutyl]-D-glutamique [French] [ACD/IUPAC Name]
D-Glutamic acid, N-[(1S)-4-[(aminoiminomethyl)amino]-1-carboxybutyl]- [ACD/Index Name]
D-Nopaline
N-[(1S)-4-Carbamimidamido-1-carboxybutyl]-D-glutamic acid [ACD/IUPAC Name]
N-[(1S)-4-Carbamimidamido-1-carboxybutyl]-D-glutaminsäure [German] [ACD/IUPAC Name]
Nopaline [Wiki]
(2R)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]pentanedioic acid
(2R)-2-{[(1S)-4-carbamimidamido-1-carboxybutyl]amino}pentanedioic acid
(2R)-2-{[(1S)-4-carbamimidamido-1-carboxybutyl]amino}pentanedioic acid; N-[(1S)-4-carbamimidamido-1-carboxybutyl]-D-glutamic acid
More...

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

CHEBI:17249 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 594.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.6 mmHg at 25°C
    Enthalpy of Vaporization: 96.7±6.0 kJ/mol
    Flash Point: 313.2±32.9 °C
    Index of Refraction: 1.612
    Molar Refractivity: 68.3±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 8
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 2
    ACD/LogP: -2.57
    ACD/LogD (pH 5.5): -5.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -6.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 186 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 69.4±7.0 dyne/cm
    Molar Volume: 196.4±7.0 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) =  -3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-013  (Modified Grain method)
    Subcooled liquid VP: 8.6E-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):  1.232e+005
       log Kow used: -3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.83E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.511E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.63  (KowWin est)
  Log Kaw used:  -24.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9746
   Biowin2 (Non-Linear Model)     :   0.8490
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6450  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.6087  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5293
   Biowin6 (MITI Non-Linear Model):   0.2329
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3719
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.15E-007 Pa (8.6E-010 mm Hg)
  Log Koa (Koawin est  ): 20.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.2 
       Octanol/air (Koa) model:  1.8E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.0971 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.879 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3562
      Log Koc:  3.552 

 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: -3.63 (estimated)

 Volatilization from Water:
    Henry LC:  7.83E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.304E+023  hours   (5.435E+021 days)
    Half-Life from Model Lake : 1.423E+024  hours   (5.929E+022 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       7.15e-016       1.76         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

    Click to predict properties on the Chemicalize site


    Advertisement