ChemSpider 2D Image | (2S,4R)-BOC-4-(2-NAPHTHYLMETHOXY)-PYRROLIDINE-2-CARBOXYLIC ACID | C21H25NO5

(2S,4R)-BOC-4-(2-NAPHTHYLMETHOXY)-PYRROLIDINE-2-CARBOXYLIC ACID

  • Molecular FormulaC21H25NO5
  • Average mass371.427 Da
  • Monoisotopic mass371.173279 Da
  • ChemSpider ID2036780

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,4R)-BOC-4-(2-NAPHTHYLMETHOXY)-PYRROLIDINE-2-CARBOXYLIC ACID
(4R)-1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-(2-naphthylmethoxy)-L-prolin [German] [ACD/IUPAC Name]
(4R)-1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-4-(2-naphthylmethoxy)-L-proline [ACD/IUPAC Name]
(4R)-1-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-4-(2-naphtylméthoxy)-L-proline [French] [ACD/IUPAC Name]
1,2-Pyrrolidinedicarboxylic acid, 4-(2-naphthalenylmethoxy)-, 1-(1,1-dimethylethyl) ester, (2S,4R)- [ACD/Index Name]
630425-40-0 [RN]
(2S,4R)-1-(tert-Butoxycarbonyl)-4-(naphthalen-2-ylmethoxy)pyrrolidine-2-carboxylic acid
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(naphthalen-2-ylmethoxy)pyrrolidine-2-carboxylic acid
(2S,4R)-Boc-4-(2-naphthylmethoxy)-Pro-OH
(4R)-1-(tert-Butoxycarbonyl)-4-[(naphthalen-2-yl)methoxy]-L-proline
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 541.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 281.1±30.1 °C
    Index of Refraction: 1.606
    Molar Refractivity: 102.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 1.98
    ACD/BCF (pH 5.5): 7.08
    ACD/KOC (pH 5.5): 44.42
    ACD/LogD (pH 7.4): 0.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.02
    Polar Surface Area: 76 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 54.7±5.0 dyne/cm
    Molar Volume: 296.4±5.0 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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-010  (Modified Grain method)
    Subcooled liquid VP: 3.31E-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):  6.195
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.553 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.745E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -12.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1917
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4754  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1187
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6438
 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):  4.41E-006 Pa (3.31E-008 mm Hg)
  Log Koa (Koawin est  ): 16.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.68 
       Octanol/air (Koa) model:  8.36E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.5593 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.433 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1263
      Log Koc:  3.101 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.245E-020  L/mol-sec
  Kb Half-Life at pH 8: 3.517E+017  years  
  Kb Half-Life at pH 7: 3.517E+018  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.376E+011  hours   (9.898E+009 days)
    Half-Life from Model Lake : 2.592E+012  hours   (1.08E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       1.33e-006       2.87         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.73            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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