ChemSpider 2D Image | 3-[(tert-Butoxycarbonyl)amino]-3-(2-naphthyl)propanoic acid | C18H21NO4

3-[(tert-Butoxycarbonyl)amino]-3-(2-naphthyl)propanoic acid

  • Molecular FormulaC18H21NO4
  • Average mass315.364 Da
  • Monoisotopic mass315.147064 Da
  • ChemSpider ID2036757

More details:






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

268542-15-0 [RN]
2-Naphthalenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]- [ACD/Index Name]
3-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-3-(2-naphthyl)propanoic acid [ACD/IUPAC Name]
3-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-3-(2-naphthyl)propansäure [German] [ACD/IUPAC Name]
3-[(tert-Butoxycarbonyl)amino]-3-(2-naphthyl)propanoic acid
3-tert-Butoxycarbonylamino-3-naphthalen-2-yl-propionic acid
Acide 3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-3-(2-naphtyl)propanoïque [French] [ACD/IUPAC Name]
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoic acid
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoic acid
(S)-(+)-2-Phenylglycinol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 508.9±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 261.6±28.2 °C
Index of Refraction: 1.586
Molar Refractivity: 88.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 16.02
ACD/KOC (pH 5.5): 98.39
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.77
Polar Surface Area: 76 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 263.1±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.95E-009  (Modified Grain method)
    Subcooled liquid VP: 4.82E-007 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):  12.19
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.47 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.387E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -12.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.060
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5657
   Biowin2 (Non-Linear Model)     :   0.1765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6080  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8185  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0776
   Biowin6 (MITI Non-Linear Model):   0.0459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1590
 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):  6.43E-005 Pa (4.82E-007 mm Hg)
  Log Koa (Koawin est  ): 16.060
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0467 
       Octanol/air (Koa) model:  2.82E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.628 
       Mackay model           :  0.789 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.7252 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.741 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.708 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2725
      Log Koc:  3.435 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.091E-006  L/mol-sec
  Kb Half-Life at pH 8:    3605.720  years  
  Kb Half-Life at pH 7: 3.606E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.581E+010  hours   (2.742E+009 days)
    Half-Life from Model Lake : 7.179E+011  hours   (2.991E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       3.79e-007       3.48         1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.93            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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