ChemSpider 2D Image | D-(+)-Octopine | C9H18N4O4

D-(+)-Octopine

  • Molecular FormulaC9H18N4O4
  • Average mass246.264 Da
  • Monoisotopic mass246.132813 Da
  • ChemSpider ID97253
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

D-(+)-Octopine
(+)-Octopine
(2S)-5-{[Ammonio(imino)methyl]amino}-2-{[(1R)-1-carboxylatoethyl]ammonio}pentanoat [German] [ACD/IUPAC Name]
(2S)-5-{[Ammonio(imino)methyl]amino}-2-{[(1R)-1-carboxylatoethyl]ammonio}pentanoate [ACD/IUPAC Name]
(2S)-5-{[Ammonio(imino)méthyl]amino}-2-{[(1R)-1-carboxylatoéthyl]ammonio}pentanoate [French] [ACD/IUPAC Name]
34522-32-2 [RN]
L-Arginine, N2-[(1R)-1-carboxyethyl]- [ACD/Index Name]
Octopine [Wiki]
(2S)-2-[[(1R)-1-carboxylatoethyl]azaniumyl]-5-(diaminomethylideneazaniumyl)pentanoate
(2S)-5-{[amino(iminiumyl)methyl]amino}-2-{[(1R)-1-carboxylatoethyl]azaniumyl}pentanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:15805 [DBID]
O4875_SIGMA [DBID]
ZINC01529867 [DBID]

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

    Density:
    Boiling Point: 490.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±6.0 kJ/mol
    Flash Point: 250.2±31.5 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 8
    #H bond donors: 7
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: -1.82
    ACD/LogD (pH 5.5): -4.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 161 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  -3.37
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  464.85  (Adapted Stein & Brown method)
        Melting Pt (deg C):  301.82  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.7E-010  (Modified Grain method)
        Subcooled liquid VP: 2.1E-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):  1.599e+005
           log Kow used: -3.37 (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 :   7.93E-022  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.445E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -3.37  (KowWin est)
      Log Kaw used:  -19.489  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.119
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9295
       Biowin2 (Non-Linear Model)     :   0.8708
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.4086  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.3069  (hours-days  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4224
       Biowin6 (MITI Non-Linear Model):   0.1838
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.0536
     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):  2.8E-005 Pa (2.1E-007 mm Hg)
      Log Koa (Koawin est  ): 16.119
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.107 
           Octanol/air (Koa) model:  3.23E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.795 
           Mackay model           :  0.896 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 140.3575 E-12 cm3/molecule-sec
          Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.914 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.845 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  350.5
          Log Koc:  2.545 
    
     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: -3.37 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.93E-022 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.159E+018  hours   (4.828E+016 days)
        Half-Life from Model Lake : 1.264E+019  hours   (5.267E+017 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       2.99e-013       1.83         1000       
       Water     34.5            208          1000       
       Soil      65.5            416          1000       
       Sediment  0.0596          1.87e+003    0          
         Persistence Time: 387 hr
    
    
    
    
                        

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