ChemSpider 2D Image | (+)-ALLO-OCTOPINE | C9H18N4O4

(+)-ALLO-OCTOPINE

  • Molecular FormulaC9H18N4O4
  • Average mass246.264 Da
  • Monoisotopic mass246.132813 Da
  • ChemSpider ID393816

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(+)-ALLO-OCTOPINE
63358-47-4 [RN]
L-Arginine, N2-(2-carboxyethyl)- [ACD/Index Name]
N2-(2-Carboxyethyl)-L-arginin [German] [ACD/IUPAC Name]
N2-(2-Carboxyethyl)-L-arginine [ACD/IUPAC Name]
N2-(2-Carboxyéthyl)-L-arginine [French] [ACD/IUPAC Name]
(2S)-5-{[amino(iminio)methyl]amino}-2-[(2-carboxylatoethyl)azaniumyl]pentanoate
(2S)-5-CARBAMIMIDAMIDO-2-[(2-CARBOXYETHYL)AMINO]PENTANOIC ACID
BEK
carboxyethyl arginine
More...

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

CHEBI:15427 [DBID]
  • Miscellaneous

    • Chemical Class:

      An amino acid zwitterion obtained from <element>N</element><smallsup>2</smallsup>-(2-carboxyethyl)-<stereo>L</stereo>-arginine by the removal of a proton for both of the carboxy groups and the additio n of a proton to the <locant>alpha</locant>-amino group and to the guanidyl group. ChEBI CHEBI:15427, CHEBI:57304
      An amino acid zwitterion obtained from N(2)-(2-carboxyethyl)-L-arginine by the removal of a proton for both of the carboxy groups and the addition of a proton to the alpha-amino group and to the guani dyl group. ChEBI CHEBI:57304
      An amino acid zwitterion obtained from N2-(2-carboxyethyl)-L-arginine by the removal of a proton for both of the carboxy groups and the additio; n of a proton to the alpha-amino group and to the guani dyl group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57304

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

Density: 1.5±0.1 g/cm3
Boiling Point: 510.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 85.5±6.0 kJ/mol
Flash Point: 262.5±32.9 °C
Index of Refraction: 1.591
Molar Refractivity: 57.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: -1.41
ACD/LogD (pH 5.5): -3.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 149 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 63.2±7.0 dyne/cm
Molar Volume: 169.7±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) =  -4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-010  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  9.885e+005
       log Kow used: -4.30 (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 :   3.97E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.606E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.30  (KowWin est)
  Log Kaw used:  -20.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.490
      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)    :   0.5715
   Biowin6 (MITI Non-Linear Model):   0.3655
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3510
 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):  1.87E-005 Pa (1.4E-007 mm Hg)
  Log Koa (Koawin est  ): 16.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.161 
       Octanol/air (Koa) model:  7.59E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.853 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.2043 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.929 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  391
      Log Koc:  2.592 

 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: -4.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.314E+019  hours   (9.643E+017 days)
    Half-Life from Model Lake : 2.525E+020  hours   (1.052E+019 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       2.19e-014       1.86         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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