ChemSpider 2D Image | arginine octyl ester | C14H30N4O2

arginine octyl ester

  • Molecular FormulaC14H30N4O2
  • Average mass286.414 Da
  • Monoisotopic mass286.236877 Da
  • ChemSpider ID8014560

More details:

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

arginine octyl ester
N5-(Diaminométhylène)ornithinate d'octyle [French] [ACD/IUPAC Name]
Octyl N5-(diaminomethylene)ornithinate [ACD/IUPAC Name]
Octyl-N5-(diaminomethylen)ornithinat [German] [ACD/IUPAC Name]
Ornithine, N5-(diaminomethylene)-, octyl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 423.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 210.2±31.5 °C
Index of Refraction: 1.521
Molar Refractivity: 77.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 2.63
ACD/LogD (pH 5.5): -1.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.25
Polar Surface Area: 117 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 42.5±7.0 dyne/cm
Molar Volume: 256.0±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.05E-007  (Modified Grain method)
    Subcooled liquid VP: 1.46E-005 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):  406.7
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80755 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 :   4.27E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.386E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -12.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0476
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0292  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9758  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6810
   Biowin6 (MITI Non-Linear Model):   0.6532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8820
 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):  0.00195 Pa (1.46E-005 mm Hg)
  Log Koa (Koawin est  ): 14.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  95.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0527 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.0738 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.079E+004
      Log Koc:  4.033 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.196E-004  L/mol-sec
  Kb Half-Life at pH 8:      35.448  years  
  Kb Half-Life at pH 7:     354.480  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.705 (BCF = 5.074)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.321E+011  hours   (9.669E+009 days)
    Half-Life from Model Lake : 2.531E+012  hours   (1.055E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       9e-008          3.05         1000       
   Water     24.8            360          1000       
   Soil      75.1            720          1000       
   Sediment  0.0741          3.24e+003    0          
     Persistence Time: 690 hr

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