ChemSpider 2D Image | Fmoc-DL-Nip-OH | C21H21NO4

Fmoc-DL-Nip-OH

  • Molecular FormulaC21H21NO4
  • Average mass351.396 Da
  • Monoisotopic mass351.147064 Da
  • ChemSpider ID2036906

More details:

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

(±)-N-FMOC-PIPERIDINE-3-CARBOXYLIC ACID
(3R)-1-[(9H-Fluoren-9-ylmethoxy)carbonyl]piperidine-3-carboxylic acid
(3S)-1-[(9H-Fluoren-9-ylmethoxy)carbonyl]piperidine-3-carboxylic acid
1-(((9H-fluoren-9-yl)methoxy)carbonyl)piperidine-3-carboxylic acid
1,3-Piperidinedicarboxylic acid, 1-(9H-fluoren-9-ylmethyl) ester [ACD/Index Name]
1,3-Piperidinedicarboxylic acid, 1-(9H-fluoren-9-ylmethyl) ester, (3S)- [ACD/Index Name]
1-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-piperidincarbonsäure [German] [ACD/IUPAC Name]
1-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-piperidinecarboxylic acid [ACD/IUPAC Name]
158922-07-7 [RN]
Acide 1-[(9H-fluorén-9-ylméthoxy)carbonyl]-3-pipéridinecarboxylique [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7945846 [DBID]
84222_FLUKA [DBID]
90233_FLUKA [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 561.6±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.9±3.0 kJ/mol
    Flash Point: 293.5±28.2 °C
    Index of Refraction: 1.620
    Molar Refractivity: 95.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 44.92
    ACD/KOC (pH 5.5): 263.41
    ACD/LogD (pH 7.4): 1.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.16
    Polar Surface Area: 67 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 56.6±3.0 dyne/cm
    Molar Volume: 271.7±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-010  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  0.289
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2448 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.168E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -12.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7872
   Biowin2 (Non-Linear Model)     :   0.5618
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6657  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8514  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0012
   Biowin6 (MITI Non-Linear Model):   0.0267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2366
 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):  2.77E-006 Pa (2.08E-008 mm Hg)
  Log Koa (Koawin est  ): 16.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08 
       Octanol/air (Koa) model:  2.26E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6737 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.156 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.108E+004
      Log Koc:  4.324 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.978E-015  L/mol-sec
  Kb Half-Life at pH 8: 5.521E+012  years  
  Kb Half-Life at pH 7: 5.521E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.489E+011  hours   (1.037E+010 days)
    Half-Life from Model Lake : 2.715E+012  hours   (1.131E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       1.92e-006       6.31         1000       
   Water     10.6            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  4.18            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

    Click to predict properties on the Chemicalize site


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