ChemSpider 2D Image | (3S)-3,6-Diamino-6-oxohexanoic acid | C6H12N2O3

(3S)-3,6-Diamino-6-oxohexanoic acid

  • Molecular FormulaC6H12N2O3
  • Average mass160.171 Da
  • Monoisotopic mass160.084793 Da
  • ChemSpider ID2042532

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3,6-Diamino-6-oxohexanoic acid [ACD/IUPAC Name]
(3S)-3,6-Diamino-6-oxohexansäure [German] [ACD/IUPAC Name]
Acide (3S)-3,6-diamino-6-oxohexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 3,6-diamino-6-oxo-, (3S)- [ACD/Index Name]
(S)-3,6-Diamino-6-oxohexanoic acid
(S)-3-Amino-5-carbamoyl-pentanoic acid
1263046-59-8 [RN]
213487-90-2 [RN]
7433-32-1 [RN]
d-β-homoglutamine
More...

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

ZINC02386813 [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: 446.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±6.0 kJ/mol
    Flash Point: 223.8±27.3 °C
    Index of Refraction: 1.518
    Molar Refractivity: 38.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 5
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: -1.67
    ACD/LogD (pH 5.5): -3.85
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.85
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 106 Å2
    Polarizability: 15.3±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 127.1±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) =  -1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.87E-009  (Modified Grain method)
    Subcooled liquid VP: 8.33E-006 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):  1.639e+005
       log Kow used: -1.98 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.141E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.98  (KowWin est)
  Log Kaw used:  -15.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1080
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1800  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2509  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6743
   Biowin6 (MITI Non-Linear Model):   0.6956
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5444
 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):  0.00111 Pa (8.33E-006 mm Hg)
  Log Koa (Koawin est  ): 13.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0027 
       Octanol/air (Koa) model:  3.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0889 
       Mackay model           :  0.178 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.0194 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.251 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.98 (estimated)

 Volatilization from Water:
    Henry LC:  2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.705E+013  hours   (1.544E+012 days)
    Half-Life from Model Lake : 4.042E+014  hours   (1.684E+013 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       5.8e-010        4.5          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


    Advertisement