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ChemSpider 2D Image | 4-Trimethylammoniobutanoic acid | C7H16NO2

4-Trimethylammoniobutanoic acid

  • Molecular FormulaC7H16NO2
  • Average mass146.207 Da
  • Monoisotopic mass146.117554 Da
  • ChemSpider ID131
  • Charge - Charge


More details:






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

4-Trimethylammoniobutanoic acid
1-Propanaminium, 3-carboxy-N,N,N-trimethyl- [ACD/Index Name]
3-Carboxy-N,N,N-trimethyl-1-propanaminium [ACD/IUPAC Name]
3-Carboxy-N,N,N-trimethyl-1-propanaminium [German] [ACD/IUPAC Name]
3-Carboxy-N,N,N-triméthyl-1-propanaminium [French] [ACD/IUPAC Name]
3-Carboxy-N,N,N-trimethylpropan-1-aminium
407-64-7 [RN]
4-butyrobetaine
Actinine
butyrobetaine
More...

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

10329-41-6; 407-64-7 [DBID]
1765273 [Beilstein] [DBID]
C01181 [DBID]
  • Miscellaneous

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -3.87
ACD/LogD (pH 5.5): -3.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 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) =  -3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-007  (Modified Grain method)
    Subcooled liquid VP: 3.55E-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: -3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10474 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 :   5.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.001E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.95  (KowWin est)
  Log Kaw used:  -14.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7506
   Biowin2 (Non-Linear Model)     :   0.8286
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2407  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0224  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5985
   Biowin6 (MITI Non-Linear Model):   0.7391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4244
 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):  0.000473 Pa (3.55E-006 mm Hg)
  Log Koa (Koawin est  ): 10.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00634 
       Octanol/air (Koa) model:  0.0123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.186 
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  0.496 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2731 E-12 cm3/molecule-sec
      Half-Life =     0.619 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.431 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.261 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.295
      Log Koc:  0.724 

 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: -3.95 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.294E+013  hours   (5.393E+011 days)
    Half-Life from Model Lake : 1.412E+014  hours   (5.883E+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       1.67e-009       14.9         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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