ChemSpider 2D Image | N~5~-(Chloroacetyl)-L-ornithine | C7H13ClN2O3

N5-(Chloroacetyl)-L-ornithine

  • Molecular FormulaC7H13ClN2O3
  • Average mass208.643 Da
  • Monoisotopic mass208.061462 Da
  • ChemSpider ID134247
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

L-Ornithine, N5-(2-chloroacetyl)- [ACD/Index Name]
N5-(2-Chloroacétyl)-L-ornithine [French] [ACD/IUPAC Name]
N5-(Chloracetyl)-L-ornithin [German] [ACD/IUPAC Name]
N5-(Chloroacetyl)-L-ornithine [ACD/IUPAC Name]
(2S)-2-AMINO-5-(2-CHLOROACETAMIDO)PENTANOIC ACID
20584-81-0 [RN]
L-Ornithine, N5-(chloroacetyl)-
NDCAO
Ndelta-Chloroacetyl-L-ornithine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 469.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 80.1±6.0 kJ/mol
Flash Point: 237.4±28.7 °C
Index of Refraction: 1.512
Molar Refractivity: 48.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -1.12
ACD/LogD (pH 5.5): -3.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 160.1±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) =  -2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.29E-010  (Modified Grain method)
    Subcooled liquid VP: 9.19E-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):  5513
       log Kow used: -2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0027e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.128E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.96  (KowWin est)
  Log Kaw used:  -13.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9735
   Biowin2 (Non-Linear Model)     :   0.9332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8997  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0804  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5806
   Biowin6 (MITI Non-Linear Model):   0.3137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5557
 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):  0.000123 Pa (9.19E-007 mm Hg)
  Log Koa (Koawin est  ): 10.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0245 
       Octanol/air (Koa) model:  0.0213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.469 
       Mackay model           :  0.662 
       Octanol/air (Koa) model:  0.63 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.4662 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.494 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.566 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.03
      Log Koc:  1.043 

 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: -2.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.737E+012  hours   (1.14E+011 days)
    Half-Life from Model Lake : 2.986E+013  hours   (1.244E+012 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       2.3e-008        4.99         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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