ChemSpider 2D Image | (2S)-2-{[(Benzyloxy)carbonyl]amino}hexanedioic acid | C14H17NO6

(2S)-2-{[(Benzyloxy)carbonyl]amino}hexanedioic acid

  • Molecular FormulaC14H17NO6
  • Average mass295.288 Da
  • Monoisotopic mass295.105591 Da
  • ChemSpider ID5382766
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-{[(Benzyloxy)carbonyl]amino}hexandisäure [German] [ACD/IUPAC Name]
(2S)-2-{[(Benzyloxy)carbonyl]amino}hexanedioic acid [ACD/IUPAC Name]
Acide (2S)-2-{[(benzyloxy)carbonyl]amino}hexanedioïque [French] [ACD/IUPAC Name]
Hexanedioic acid, 2-[[(phenylmethoxy)carbonyl]amino]-, (2S)- [ACD/Index Name]
(2S)-2-(phenylmethoxycarbonylamino)hexanedioic acid
(2S)-2-[(phenylmethoxy)carbonyl]aminoadipic acid
(S)-2-(((Benzyloxy)carbonyl)amino)hexanedioic acid
(S)-2-(((Benzyloxy)carbonyl)amino)hexanedioicacid
[24325-14-2]
24325-14-2 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 551.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 287.6±30.1 °C
Index of Refraction: 1.559
Molar Refractivity: 72.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): -1.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 223.2±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-009  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  4677
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1732.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.398E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -15.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9600
   Biowin2 (Non-Linear Model)     :   0.9483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2511  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3914  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2355
   Biowin6 (MITI Non-Linear Model):   0.1616
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8554
 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):  3.32E-005 Pa (2.49E-007 mm Hg)
  Log Koa (Koawin est  ): 16.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0904 
       Octanol/air (Koa) model:  3.24E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.765 
       Mackay model           :  0.878 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.1784 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.253 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.822 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1079
      Log Koc:  3.033 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.992E-004  L/mol-sec
  Kb Half-Life at pH 8:      31.412  years  
  Kb Half-Life at pH 7:     314.117  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.559E+013  hours   (2.316E+012 days)
    Half-Life from Model Lake : 6.064E+014  hours   (2.527E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       3.45e-009       8.51         1000       
   Water     31.1            208          1000       
   Soil      68.8            416          1000       
   Sediment  0.0586          1.87e+003    0          
     Persistence Time: 401 hr




                    

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