ChemSpider 2D Image | 1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-2-(1-naphthylmethyl)-L-proline | C21H25NO4

1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-2-(1-naphthylmethyl)-L-proline

  • Molecular FormulaC21H25NO4
  • Average mass355.427 Da
  • Monoisotopic mass355.178345 Da
  • ChemSpider ID2042603
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1,2-Pyrrolidinedicarboxylic acid, 2-(1-naphthalenylmethyl)-, 1-(1,1-dimethylethyl) ester, (2R)- [ACD/Index Name]
1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-2-(1-naphthylmethyl)-L-prolin [German] [ACD/IUPAC Name]
1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-2-(1-naphthylmethyl)-L-proline [ACD/IUPAC Name]
1-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-2-(1-naphtylméthyl)-L-proline [French] [ACD/IUPAC Name]
(2R)-1-(TERT-BUTOXYCARBONYL)-2-(NAPHTHALEN-1-YLMETHYL)PYRROLIDINE-2-CARBOXYLIC ACID
(2R)-1-[(TERT-BUTOXY)CARBONYL]-2-[(NAPHTHALEN-1-YL)METHYL]PYRROLIDINE-2-CARBOXYLIC ACID
(R)-1-(tert-Butoxycarbonyl)-2-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylic acid
[706806-79-3]
706806-79-3 [RN]
706806-81-7 [RN]
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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: 524.1±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 270.8±28.2 °C
Index of Refraction: 1.605
Molar Refractivity: 99.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 46.29
ACD/KOC (pH 5.5): 227.95
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.85
Polar Surface Area: 67 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 290.1±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.94E-010  (Modified Grain method)
    Subcooled liquid VP: 7.81E-008 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):  0.6104
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.616E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -10.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4174
   Biowin2 (Non-Linear Model)     :   0.0371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2325  (months      )
   Biowin4 (Primary Survey Model) :   3.5387  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0101
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0342
 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):  1.04E-005 Pa (7.81E-008 mm Hg)
  Log Koa (Koawin est  ): 15.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.288 
       Octanol/air (Koa) model:  1.47E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.912 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.8664 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.949 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.261E+004
      Log Koc:  4.101 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.135E-019  L/mol-sec
  Kb Half-Life at pH 8: 1.029E+017  years  
  Kb Half-Life at pH 7: 1.029E+018  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.052E+009  hours   (8.549E+007 days)
    Half-Life from Model Lake : 2.238E+010  hours   (9.326E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       3.27e-005       3.9          1000       
   Water     5.67            1.44e+003    1000       
   Soil      71.9            2.88e+003    1000       
   Sediment  22.4            1.3e+004     0          
     Persistence Time: 3.66e+003 hr




                    

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