ChemSpider 2D Image | 4-Dimethylamino-butyric acid | C6H13NO2

4-Dimethylamino-butyric acid

  • Molecular FormulaC6H13NO2
  • Average mass131.173 Da
  • Monoisotopic mass131.094635 Da
  • ChemSpider ID209504

More details:

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

4-(Dimethylamino)butanoic acid [ACD/IUPAC Name]
4-(Dimethylamino)butansäure [German] [ACD/IUPAC Name]
4-(dimethylamino)butyric acid
4-Dimethylamino-butyric acid
693-11-8 [RN]
Acide 4-(diméthylamino)butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-(dimethylamino)- [ACD/Index Name]
[693-11-8] [RN]
4-(N,N-Dimethylamino)butanoic acid
4-DIMETHYLAMINOBUTYRIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B9QYA11V0F [DBID]
MFCD00044628 [DBID]
MFCD00012613 [DBID]
NSC165617 [DBID]
NSC45489 [DBID]
UNII:B9QYA11V0F [DBID]
ZINC00157327 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 219.0±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 50.2±6.0 kJ/mol
    Flash Point: 86.3±22.6 °C
    Index of Refraction: 1.455
    Molar Refractivity: 35.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.09
    ACD/LogD (pH 5.5): -2.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 41 Å2
    Polarizability: 13.9±0.5 10-24cm3
    Surface Tension: 36.6±3.0 dyne/cm
    Molar Volume: 129.5±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) =  -2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-008  (Modified Grain method)
    Subcooled liquid VP: 7.19E-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):  2.436e+005
       log Kow used: -2.92 (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 :   4.79E-010  atm-m3/mole
   Group Method:   2.13E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.048E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.92  (KowWin est)
  Log Kaw used:  -7.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5525
   Biowin2 (Non-Linear Model)     :   0.3932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0191  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7561  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5673
   Biowin6 (MITI Non-Linear Model):   0.5893
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1332
 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):  0.000959 Pa (7.19E-006 mm Hg)
  Log Koa (Koawin est  ): 4.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00313 
       Octanol/air (Koa) model:  1.51E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.102 
       Mackay model           :  0.2 
       Octanol/air (Koa) model:  1.21E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.0083 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.938
      Log Koc:  0.694 

 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: -2.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.148E+006  hours   (1.312E+005 days)
    Half-Life from Model Lake : 3.434E+007  hours   (1.431E+006 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       0.00595         3.13         1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 574 hr

    Click to predict properties on the Chemicalize site


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