ChemSpider 2D Image | 3-(Diisobutylammonio)propanoate | C11H23NO2

3-(Diisobutylammonio)propanoate

  • Molecular FormulaC11H23NO2
  • Average mass201.306 Da
  • Monoisotopic mass201.172882 Da
  • ChemSpider ID1550579

More details:






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

1-Propanaminium, N-(2-carboxyethyl)-2-methyl-N-(2-methylpropyl)-, inner salt [ACD/Index Name]
3-(Diisobutylammonio)propanoat [German] [ACD/IUPAC Name]
3-(Diisobutylammonio)propanoate [ACD/IUPAC Name]
3-(Diisobutylammonio)propanoate [French] [ACD/IUPAC Name]
1607393-66-7 [RN]
3-(diisobutylamino)propanoic acid
3-(diisobutylamino)propionic acid
3-[bis(2-methylpropyl)amino]propanoic acid
3-[bis(2-methylpropyl)azaniumyl]propanoate
3-Diisobutylamino-propionic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3303/0140335 [DBID]
MLS000531005 [DBID]
SMR000135983 [DBID]
ZINC02492519 [DBID]

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

    Density:
    Boiling Point: 286.7±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 57.9±6.0 kJ/mol
    Flash Point: 127.2±22.6 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): -0.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.18
    ACD/LogD (pH 7.4): -0.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.18
    Polar Surface Area: 45 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  -0.62
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  446.63  (Adapted Stein & Brown method)
        Melting Pt (deg C):  272.01  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.14E-009  (Modified Grain method)
        Subcooled liquid VP: 5.96E-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):  1232
           log Kow used: -0.62 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  16143 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 :   1.97E-009  atm-m3/mole
       Group Method:   1.25E-009  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.451E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.62  (KowWin est)
      Log Kaw used:  -7.094  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.474
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5191
       Biowin2 (Non-Linear Model)     :   0.1931
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8641  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6549  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3075
       Biowin6 (MITI Non-Linear Model):   0.1986
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5980
     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):  7.95E-005 Pa (5.96E-007 mm Hg)
      Log Koa (Koawin est  ): 6.474
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0378 
           Octanol/air (Koa) model:  7.31E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.577 
           Mackay model           :  0.751 
           Octanol/air (Koa) model:  5.85E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 104.8752 E-12 cm3/molecule-sec
          Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.224 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.664 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  81.27
          Log Koc:  1.910 
    
     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: -0.62 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.25E-009 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 6.646E+005  hours   (2.769E+004 days)
        Half-Life from Model Lake :  7.25E+006  hours   (3.021E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       0.0813          2.45         1000       
       Water     40.9            360          1000       
       Soil      58.9            720          1000       
       Sediment  0.0751          3.24e+003    0          
         Persistence Time: 499 hr
    
    
    
    
                        

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