ChemSpider 2D Image | Ethyl (1R,2R)-2-[[(1S)-1-phenylethyl]amino]cyclopentanecarboxylate | C16H23NO2

Ethyl (1R,2R)-2-[[(1S)-1-phenylethyl]amino]cyclopentanecarboxylate

  • Molecular FormulaC16H23NO2
  • Average mass261.359 Da
  • Monoisotopic mass261.172882 Da
  • ChemSpider ID9120439
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1R,2R)-2-{[(1S)-1-Phényléthyl]amino}cyclopentanecarboxylate d'éthyle [French] [ACD/IUPAC Name]
359586-67-7 [RN]
Cyclopentanecarboxylic acid, 2-[[(1S)-1-phenylethyl]amino]-, ethyl ester, (1R,2R)- [ACD/Index Name]
Ethyl (1R,2R)-2-[[(1S)-1-phenylethyl]amino]cyclopentanecarboxylate
Ethyl (1R,2R)-2-{[(1S)-1-phenylethyl]amino}cyclopentanecarboxylate [ACD/IUPAC Name]
Ethyl-(1R,2R)-2-{[(1S)-1-phenylethyl]amino}cyclopentancarboxylat [German] [ACD/IUPAC Name]
(1R,2R)-Ethyl 2-(((S)-1-phenylethyl)amino)cyclopentanecarboxylate
(1R,2R)-ethyl 2-((S)-1-phenylethylamino)cyclopentanecarboxylate
(1R,2R)-ethyl2-((S)-1-phenylethylamino)cyclopentanecarboxylate
[359586-67-7] [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 352.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 167.2±25.9 °C
Index of Refraction: 1.528
Molar Refractivity: 76.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.06
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 4.56
ACD/KOC (pH 7.4): 31.00
Polar Surface Area: 38 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 39.6±5.0 dyne/cm
Molar Volume: 248.1±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000182 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):  147.1
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  251.78 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 :   7.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.206E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -6.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0792
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8082  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7478  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4772
   Biowin6 (MITI Non-Linear Model):   0.2543
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5450
 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):  0.0243 Pa (0.000182 mm Hg)
  Log Koa (Koawin est  ): 10.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000124 
       Octanol/air (Koa) model:  0.00381 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00445 
       Mackay model           :  0.00979 
       Octanol/air (Koa) model:  0.234 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.2615 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00712 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1864
      Log Koc:  3.271 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.070E-002  L/mol-sec
  Kb Half-Life at pH 8:     158.228  days   
  Kb Half-Life at pH 7:       4.332  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.141 (BCF = 138.3)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  7.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.226E+005  hours   (5109 days)
    Half-Life from Model Lake : 1.338E+006  hours   (5.574E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.0848          2.37         1000       
   Water     19              360          1000       
   Soil      79.7            720          1000       
   Sediment  1.25            3.24e+003    0          
     Persistence Time: 632 hr




                    

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