ChemSpider 2D Image | ethyl argininate | C8H18N4O2

ethyl argininate

  • Molecular FormulaC8H18N4O2
  • Average mass202.254 Da
  • Monoisotopic mass202.142975 Da
  • ChemSpider ID388593

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

28696-31-3 [RN]
ethyl argininate
Ethyl L-argininate [ACD/IUPAC Name]
Ethyl-L-argininat [German] [ACD/IUPAC Name]
L-Argininate d'éthyle [French] [ACD/IUPAC Name]
L-ARGININE ETHYL ESTER
L-Arginine, ethyl ester [ACD/Index Name]
1-[(4S)-4-amino-5-oxohexyl]guanidine
36589-29-4 [RN]
Arginine ethyl ester
More...

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

B55W8VNE0L [DBID]
C01404 [DBID]
UNII:B55W8VNE0L [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 313.3±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.4±3.0 kJ/mol
    Flash Point: 143.2±30.7 °C
    Index of Refraction: 1.544
    Molar Refractivity: 50.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 6
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: -1.06
    ACD/LogD (pH 5.5): -4.97
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.57
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 114 Å2
    Polarizability: 19.9±0.5 10-24cm3
    Surface Tension: 49.1±7.0 dyne/cm
    Molar Volume: 159.3±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) =  -1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000152  (Modified Grain method)
    Subcooled liquid VP: 0.000739 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):  3.866e+005
       log Kow used: -1.12 (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
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.79E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.046E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.12  (KowWin est)
  Log Kaw used:  -13.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9793
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9169  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8282  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6348
   Biowin6 (MITI Non-Linear Model):   0.6192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0438
 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):  0.0985 Pa (0.000739 mm Hg)
  Log Koa (Koawin est  ): 12.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04E-005 
       Octanol/air (Koa) model:  0.585 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0011 
       Mackay model           :  0.00243 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.5160 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.700 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00176 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274
      Log Koc:  2.438 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.639E-003  L/mol-sec
  Kb Half-Life at pH 8:      13.400  years  
  Kb Half-Life at pH 7:     133.996  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.12 (estimated)

 Volatilization from Water:
    Henry LC:  7.79E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.069E+012  hours   (4.454E+010 days)
    Half-Life from Model Lake : 1.166E+013  hours   (4.859E+011 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       1.84e-008       3.4          1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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