ChemSpider 2D Image | (S)-2-amino-6-oxopimelic acid | C7H11NO5

(S)-2-amino-6-oxopimelic acid

  • Molecular FormulaC7H11NO5
  • Average mass189.166 Da
  • Monoisotopic mass189.063721 Da
  • ChemSpider ID168916
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-Amino-6-oxoheptandisäure [German] [ACD/IUPAC Name]
(2S)-2-Amino-6-oxoheptanedioic acid [ACD/IUPAC Name]
(S)-2-amino-6-oxopimelic acid
75650-93-0 [RN]
Acide (2S)-2-amino-6-oxoheptanedioïque [French] [ACD/IUPAC Name]
Heptanedioic acid, 2-amino-6-oxo-, (2S)- [ACD/Index Name]
(S)-2-amino-6-oxoheptanedioic acid
26P
2-Amino-6-ketopimelate
2-AMINO-6-OXOPIMELIC ACID
More...

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

C03871 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 397.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 71.1±6.0 kJ/mol
Flash Point: 193.9±26.5 °C
Index of Refraction: 1.524
Molar Refractivity: 41.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -1.54
ACD/LogD (pH 5.5): -4.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 118 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 67.6±3.0 dyne/cm
Molar Volume: 134.5±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) =  -4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-009  (Modified Grain method)
    Subcooled liquid VP: 6.21E-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):  1e+006
       log Kow used: -4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2137e+005 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 :   7.79E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.792E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.67  (KowWin est)
  Log Kaw used:  -14.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9567
   Biowin2 (Non-Linear Model)     :   0.9381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5348  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3892  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6425
   Biowin6 (MITI Non-Linear Model):   0.5592
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2990
 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):  0.000828 Pa (6.21E-006 mm Hg)
  Log Koa (Koawin est  ): 9.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00362 
       Octanol/air (Koa) model:  0.00165 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.116 
       Mackay model           :  0.225 
       Octanol/air (Koa) model:  0.116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.4388 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.825 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.17 (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: -4.67 (estimated)

 Volatilization from Water:
    Henry LC:  7.79E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.034E+013  hours   (4.307E+011 days)
    Half-Life from Model Lake : 1.128E+014  hours   (4.699E+012 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       3.58e-009       5.65         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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