ChemSpider 2D Image | L-Glutamic acid dineopentyl ester | C15H29NO4

L-Glutamic acid dineopentyl ester

  • Molecular FormulaC15H29NO4
  • Average mass287.395 Da
  • Monoisotopic mass287.209656 Da
  • ChemSpider ID169083
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

Bis(2,2-dimethylpropyl) L-glutamate [ACD/IUPAC Name]
Bis(2,2-dimethylpropyl)-L-glutamat [German] [ACD/IUPAC Name]
L-Glutamate de bis(2,2-diméthylpropyle) [French] [ACD/IUPAC Name]
L-Glutamic acid bis(2,2-dimethylpropyl) ester
L-Glutamic acid dineopentyl ester
L-Glutamic acid, bis(2,2-dimethylpropyl) ester [ACD/Index Name]
(S)-Dineopentyl 2-aminopentanedioate
1,5-BIS(2,2-DIMETHYLPROPYL) (2S)-2-AMINOPENTANEDIOATE
111537-33-8 [RN]
dineopentyl glutamate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 343.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.8±3.0 kJ/mol
Flash Point: 80.6±20.0 °C
Index of Refraction: 1.459
Molar Refractivity: 78.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 5.08
ACD/KOC (pH 5.5): 46.67
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 85.88
ACD/KOC (pH 7.4): 789.56
Polar Surface Area: 79 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 287.3±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00121  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  362
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1163.8 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 :   1.46E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.264E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -6.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7451
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4447  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6274  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8626
   Biowin6 (MITI Non-Linear Model):   0.7973
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1493
 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):  0.161 Pa (0.00121 mm Hg)
  Log Koa (Koawin est  ): 9.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-005 
       Octanol/air (Koa) model:  0.000472 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000671 
       Mackay model           :  0.00149 
       Octanol/air (Koa) model:  0.0364 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.3285 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.739 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  413.7
      Log Koc:  2.617 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.130E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.031  years  
  Kb Half-Life at pH 7:      10.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.655 (BCF = 45.15)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.799E+004  hours   (2833 days)
    Half-Life from Model Lake : 7.418E+005  hours   (3.091E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       0.0814          7.48         1000       
   Water     14.4            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.374           8.1e+003     0          
     Persistence Time: 1.5e+003 hr




                    

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