ChemSpider 2D Image | MFCD06656475 | C22H23NO4

MFCD06656475

  • Molecular FormulaC22H23NO4
  • Average mass365.422 Da
  • Monoisotopic mass365.162720 Da
  • ChemSpider ID2036954

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-(1-FMOC-PIPERIDIN-2-YL)-ACETIC ACID
{(2R)-1-[(9H-Fluoren-9-ylmethoxy)carbonyl]-2-piperidinyl}acetic acid [ACD/IUPAC Name]
{(2R)-1-[(9H-Fluoren-9-ylmethoxy)carbonyl]-2-piperidinyl}essigsäure [German] [ACD/IUPAC Name]
2-Piperidineacetic acid, 1-[(9H-fluoren-9-ylmethoxy)carbonyl]-, (2R)- [ACD/Index Name]
Acide {(2R)-1-[(9H-fluorén-9-ylméthoxy)carbonyl]-2-pipéridinyl}acétique [French] [ACD/IUPAC Name]
MFCD06656475
(R)-(1-Fmoc-piperidin-2-yl)acetic acid
(R)-(1-FMOC-PIPERIDIN-2-YL)-ACETICACID
(R)-2-(1-(((9H-Fluoren-9-yl)methoxy)carbonyl)piperidin-2-yl)acetic acid
[(2R)-1-[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]PIPERIDIN-2-YL]ACETIC ACID
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 575.0±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.6±3.0 kJ/mol
    Flash Point: 301.6±22.6 °C
    Index of Refraction: 1.604
    Molar Refractivity: 100.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 129.66
    ACD/KOC (pH 5.5): 660.00
    ACD/LogD (pH 7.4): 1.55
    ACD/BCF (pH 7.4): 2.07
    ACD/KOC (pH 7.4): 10.52
    Polar Surface Area: 67 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 291.7±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.67E-011  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  0.09045
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.86E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.609E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -12.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7805
   Biowin2 (Non-Linear Model)     :   0.5123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6347  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8312  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0088
   Biowin6 (MITI Non-Linear Model):   0.0274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2106
 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):  1.41E-006 Pa (1.06E-008 mm Hg)
  Log Koa (Koawin est  ): 17.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12 
       Octanol/air (Koa) model:  5.38E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.1436 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.371 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.889E+004
      Log Koc:  4.590 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.743E-019  L/mol-sec
  Kb Half-Life at pH 8: 2.254E+016  years  
  Kb Half-Life at pH 7: 2.254E+017  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.86E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.91E+011  hours   (7.958E+009 days)
    Half-Life from Model Lake : 2.084E+012  hours   (8.682E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       4.73e-006       4.74         1000       
   Water     9.33            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  11.5            8.1e+003     0          
     Persistence Time: 2.07e+003 hr

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