ChemSpider 2D Image | glutaramic acid | C5H9NO3

glutaramic acid

  • Molecular FormulaC5H9NO3
  • Average mass131.130 Da
  • Monoisotopic mass131.058243 Da
  • ChemSpider ID147266

More details:






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

25335-74-4 [RN]
5-Amino-5-oxopentanoic acid [ACD/IUPAC Name]
5-Amino-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-amino-5-oxopentanoïque [French] [ACD/IUPAC Name]
glutaramic acid
Pentanoic acid, 5-amino-5-oxo- [ACD/Index Name]
[25335-74-4]
30076-98-3 [RN]
4-(aminocarbonyl)butanoic acid
More...

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

MFCD08693400 [DBID]
CHEBI:24326 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 421.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 74.1±6.0 kJ/mol
Flash Point: 208.7±24.0 °C
Index of Refraction: 1.482
Molar Refractivity: 30.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.28
ACD/LogD (pH 5.5): -1.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 80 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 106.5±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) =  -0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.71E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000384 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):  5.617e+005
       log Kow used: -0.93 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.447E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.93  (KowWin est)
  Log Kaw used:  -11.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9680
   Biowin2 (Non-Linear Model)     :   0.9888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2198  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2495  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7781
   Biowin6 (MITI Non-Linear Model):   0.8858
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5330
 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):  0.0512 Pa (0.000384 mm Hg)
  Log Koa (Koawin est  ): 10.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.86E-005 
       Octanol/air (Koa) model:  0.0048 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00211 
       Mackay model           :  0.00467 
       Octanol/air (Koa) model:  0.277 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7236 E-12 cm3/molecule-sec
      Half-Life =     1.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.713 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00339 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.799
      Log Koc:  0.255 

 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: -0.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.561E+009  hours   (1.9E+008 days)
    Half-Life from Model Lake : 4.975E+010  hours   (2.073E+009 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       3.47e-006       29.4         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

Click to predict properties on the Chemicalize site






Advertisement