ChemSpider 2D Image | tert-Butyl (3R)-3-amino-4-phenylbutanoate | C14H21NO2

tert-Butyl (3R)-3-amino-4-phenylbutanoate

  • Molecular FormulaC14H21NO2
  • Average mass235.322 Da
  • Monoisotopic mass235.157227 Da
  • ChemSpider ID1236743
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3R)-3-Amino-4-phénylbutanoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (3R)-3-amino-4-phenylbutanoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(3R)-3-amino-4-phenylbutanoat [German] [ACD/IUPAC Name]
Benzenebutanoic acid, β-amino-, 1,1-dimethylethyl ester, (βR)- [ACD/Index Name]
tert-Butyl (3R)-3-amino-4-phenylbutanoate
(R)-tert-Butyl 3-amino-4-phenylbutanoate
[166023-31-0]
1,1-DIMETHYLETHYL (3R)-3-AMINO-4-PHENYLBUTANOATE
166023-31-0 [RN]
'166023-31-0
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-33748]
    • Safety:

      20/21/22 Novochemy [NC-33748]
      20/21/36/37/39 Novochemy [NC-33748]
      GHS07; GHS09 Novochemy [NC-33748]
      H332; H403 Novochemy [NC-33748]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-33748]
      Warning Novochemy [NC-33748]
      Xn Novochemy [NC-33748]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 339.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 187.0±23.5 °C
Index of Refraction: 1.513
Molar Refractivity: 68.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.20
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 16.12
ACD/KOC (pH 7.4): 163.41
Polar Surface Area: 52 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 228.9±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000233  (Modified Grain method)
    Subcooled liquid VP: 0.000871 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):  1557
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  629.87 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 :   6.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.634E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -6.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9624
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5788  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5634  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4420
   Biowin6 (MITI Non-Linear Model):   0.3008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0917
 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):  0.116 Pa (0.000871 mm Hg)
  Log Koa (Koawin est  ): 9.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58E-005 
       Octanol/air (Koa) model:  0.000457 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000932 
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  0.0353 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.1476 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.327 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0015 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2360
      Log Koc:  3.373 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.428E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.417  years  
  Kb Half-Life at pH 7:      34.166  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.347 (BCF = 22.22)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.497E+005  hours   (6237 days)
    Half-Life from Model Lake : 1.633E+006  hours   (6.805E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.0392          4.66         1000       
   Water     15.9            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.177           8.1e+003     0          
     Persistence Time: 1.5e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement