ChemSpider 2D Image | 3-Amino-2,2,3-trimethylbutanoate | C7H14NO2

3-Amino-2,2,3-trimethylbutanoate

  • Molecular FormulaC7H14NO2
  • Average mass144.192 Da
  • Monoisotopic mass144.102997 Da
  • ChemSpider ID15919260

  • Charge - Charge

More details:

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

3-Amino-2,2,3-trimethylbutanoat [German] [ACD/IUPAC Name]
3-Amino-2,2,3-trimethylbutanoate [ACD/IUPAC Name]
3-Amino-2,2,3-triméthylbutanoate [French] [ACD/IUPAC Name]
Butanoic acid, 3-amino-2,2,3-trimethyl-, ion(1-) [ACD/Index Name]
6249-56-5 [RN]
trimethylaminobutyrate

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

Density:
Boiling Point: 234.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 51.9±6.0 kJ/mol
Flash Point: 95.5±22.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.54
ACD/LogD (pH 5.5): -1.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 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) =  -2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.7E-009  (Modified Grain method)
    Subcooled liquid VP: 4.61E-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):  6.895e+004
       log Kow used: -2.35 (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 :   2.32E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.302E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.35  (KowWin est)
  Log Kaw used:  -8.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5371
   Biowin2 (Non-Linear Model)     :   0.3216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8431  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7602  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6315
   Biowin6 (MITI Non-Linear Model):   0.5149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2134
 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):  0.000615 Pa (4.61E-006 mm Hg)
  Log Koa (Koawin est  ): 5.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00488 
       Octanol/air (Koa) model:  1.16E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.15 
       Mackay model           :  0.281 
       Octanol/air (Koa) model:  9.25E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1891 E-12 cm3/molecule-sec
      Half-Life =     0.482 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.502
      Log Koc:  0.978 

 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: -2.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.041E+006  hours   (1.267E+005 days)
    Half-Life from Model Lake : 3.317E+007  hours   (1.382E+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       0.00771         11.6         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 577 hr

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