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Search term: MF = 'C_{12}H_{25}NO_{3}'
ChemSpider 2D Image | 2-Methyl-2-propanyl O-(2-methyl-2-propanyl)threoninate | C12H25NO3

2-Methyl-2-propanyl O-(2-methyl-2-propanyl)threoninate

  • Molecular FormulaC12H25NO3
  • Average mass231.332 Da
  • Monoisotopic mass231.183441 Da
  • ChemSpider ID4344354

More details:

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

2-Methyl-2-propanyl O-(2-methyl-2-propanyl)threoninate [ACD/IUPAC Name]
2-Methyl-2-propanyl-O-(2-methyl-2-propanyl)threoninat [German] [ACD/IUPAC Name]
O-(2-Méthyl-2-propanyl)thréoninate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Threonine, O-(1,1-dimethylethyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
(2S,3R)-tert-Butyl 2-amino-3-(tert-butoxy)butanoate
5854-78-4 [RN]
H-Thr(tBu)-OtBu
MFCD00077109 [MDL number]
O-tert-Butyl-L-threonine tert-Butyl Ester
O-tert-Butyl-L-threonine-tert-butyl ester
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 296.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 79.3±18.1 °C
Index of Refraction: 1.448
Molar Refractivity: 64.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 6.30
ACD/KOC (pH 5.5): 80.85
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.67
ACD/KOC (pH 7.4): 406.68
Polar Surface Area: 62 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 241.0±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0102  (Modified Grain method)
    Subcooled liquid VP: 0.0193 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):  1.085e+004
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93062 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.862E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -5.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2502
   Biowin2 (Non-Linear Model)     :   0.1232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4197  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4696  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4392
   Biowin6 (MITI Non-Linear Model):   0.2036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6292
 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):  2.57 Pa (0.0193 mm Hg)
  Log Koa (Koawin est  ): 7.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-006 
       Octanol/air (Koa) model:  7.41E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.21E-005 
       Mackay model           :  9.33E-005 
       Octanol/air (Koa) model:  0.000593 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.5324 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.77E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.44
      Log Koc:  1.607 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.240E-005  L/mol-sec
  Kb Half-Life at pH 8:    1771.708  years  
  Kb Half-Life at pH 7: 1.772E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.606 (BCF = 4.037)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.194E+004  hours   (914 days)
    Half-Life from Model Lake : 2.394E+005  hours   (9976 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.201           5.76         1000       
   Water     33.4            900          1000       
   Soil      66.3            1.8e+003     1000       
   Sediment  0.0964          8.1e+003     0          
     Persistence Time: 902 hr

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