ChemSpider 2D Image | CEGABA | C7H13NO4

CEGABA

  • Molecular FormulaC7H13NO4
  • Average mass175.182 Da
  • Monoisotopic mass175.084457 Da
  • ChemSpider ID2474

More details:






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

224-497-0 [EINECS]
4-[(2-Carboxyethyl)amino]butanoic acid [ACD/IUPAC Name]
4-[(2-Carboxyethyl)amino]butansäure [German] [ACD/IUPAC Name]
4386-03-2 [RN]
Acide 4-[(2-carboxyéthyl)amino]butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(2-carboxyethyl)amino]- [ACD/Index Name]
CARBOXYETHYL AMINOBUTYRIC ACID
Carboxyethyl-γ-aminobutyric acid
CEGABA
MFCD00057954 [MDL number]
More...

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

VO6U3596JP [DBID]
BRN 1774240 [DBID]
C1181_SIGMA [DBID]
C5556_SIGMA [DBID]
GL-0486 [DBID]
UNII:VO6U3596JP [DBID]
UNII-VO6U3596JP [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 409.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±6.0 kJ/mol
    Flash Point: 201.3±24.6 °C
    Index of Refraction: 1.491
    Molar Refractivity: 41.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: -0.60
    ACD/LogD (pH 5.5): -3.71
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.94
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 87 Å2
    Polarizability: 16.3±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 142.1±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) =  -3.98
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  380.47  (Adapted Stein & Brown method)
        Melting Pt (deg C):  236.64  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.28E-007  (Modified Grain method)
        Subcooled liquid VP: 2.47E-005 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: -3.98 (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 :   2.15E-015  atm-m3/mole
       Group Method:   3.54E-017  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.951E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -3.98  (KowWin est)
      Log Kaw used:  -13.056  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.076
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9634
       Biowin2 (Non-Linear Model)     :   0.9487
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.5657  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.4094  (hours-days  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8337
       Biowin6 (MITI Non-Linear Model):   0.8321
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.5169
     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):  0.00329 Pa (2.47E-005 mm Hg)
      Log Koa (Koawin est  ): 9.076
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000911 
           Octanol/air (Koa) model:  0.000292 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0319 
           Mackay model           :  0.0679 
           Octanol/air (Koa) model:  0.0229 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  88.5443 E-12 cm3/molecule-sec
          Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.450 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0499 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  41.24
          Log Koc:  1.615 
    
     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: -3.98 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.54E-017 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 2.189E+013  hours   (9.121E+011 days)
        Half-Life from Model Lake : 2.388E+014  hours   (9.95E+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       1.32e-009       2.9          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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