ChemSpider 2D Image | N~2~-(1-Carboxyethyl)-N~5~-(diaminomethylene)ornithine | C9H18N4O4

N2-(1-Carboxyethyl)-N5-(diaminomethylene)ornithine

  • Molecular FormulaC9H18N4O4
  • Average mass246.264 Da
  • Monoisotopic mass246.132813 Da
  • ChemSpider ID414

More details:






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

N2-(1-Carboxyethyl)-N5-(diaminomethylen)ornithin [German] [ACD/IUPAC Name]
N2-(1-Carboxyethyl)-N5-(diaminomethylene)ornithine [ACD/IUPAC Name]
N2-(1-Carboxyéthyl)-N5-(diaminométhylène)ornithine [French] [ACD/IUPAC Name]
Ornithine, N2-(1-carboxyethyl)-N5-(diaminomethylene)- [ACD/Index Name]
2-(1-carboxyethylamino)-5-(diaminomethylideneamino)pentanoic acid
34522-32-2 [RN]
5-(amidinoamino)-2-[(carboxyethyl)amino]pentanoic acid
5-CARBAMIMIDAMIDO-2-[(1-CARBOXYETHYL)AMINO]PENTANOIC ACID
5-CARBAMIMIDAMIDO-2-[(1-HYDROXY-1-OXOPROPAN-2-YL)AMINO]PENTANOIC ACID
Arginine, N2-(1-carboxyethyl)-, L-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C04137 [DBID]
CPD-309 [DBID]
NSC367090 [DBID]
O7627_SIGMA [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: 526.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 87.6±6.0 kJ/mol
Flash Point: 272.1±32.9 °C
Index of Refraction: 1.593
Molar Refractivity: 57.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -1.32
ACD/LogD (pH 5.5): -3.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 151 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 60.5±7.0 dyne/cm
Molar Volume: 168.8±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) =  -3.37

 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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