ChemSpider 2D Image | Fmoc-di-n-Propylglycine | C23H27NO4

Fmoc-di-n-Propylglycine

  • Molecular FormulaC23H27NO4
  • Average mass381.465 Da
  • Monoisotopic mass381.194000 Da
  • ChemSpider ID2042975

More details:

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

2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-2-propylpentanoic acid
218926-47-7 [RN]
Fmoc-di-n-Propylglycine
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-2-propylnorvalin [German] [ACD/IUPAC Name]
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-2-propylnorvaline [ACD/IUPAC Name]
N-[(9H-Fluorén-9-ylméthoxy)carbonyl]-2-propylnorvaline [French] [ACD/IUPAC Name]
Norvaline, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-2-propyl- [ACD/Index Name]
[218926-47-7] [RN]
2-({[(9H-FLUOREN-9-YL)METHOXY]CARBONYL}AMINO)-2-PROPYLPENTANOIC ACID
2-{[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]AMINO}-2-PROPYLPENTANOIC ACID
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 576.7±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.8±3.0 kJ/mol
    Flash Point: 302.6±25.4 °C
    Index of Refraction: 1.573
    Molar Refractivity: 107.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.02
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 78.93
    ACD/KOC (pH 5.5): 230.51
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 2.08
    ACD/KOC (pH 7.4): 6.08
    Polar Surface Area: 76 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 48.8±3.0 dyne/cm
    Molar Volume: 324.9±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-011  (Modified Grain method)
    Subcooled liquid VP: 8.88E-009 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):  0.0202
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.061101 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.742E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -11.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5889
   Biowin2 (Non-Linear Model)     :   0.1299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3871  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6546  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0864
   Biowin6 (MITI Non-Linear Model):   0.0421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1854
 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):  1.18E-006 Pa (8.88E-009 mm Hg)
  Log Koa (Koawin est  ): 16.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53 
       Octanol/air (Koa) model:  6.46E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.8723 E-12 cm3/molecule-sec
      Half-Life =     0.448 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.377 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.164E+004
      Log Koc:  4.912 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.369E+009  hours   (2.237E+008 days)
    Half-Life from Model Lake : 5.857E+010  hours   (2.44E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.000165        10.8         1000       
   Water     6.22            900          1000       
   Soil      63.6            1.8e+003     1000       
   Sediment  30.2            8.1e+003     0          
     Persistence Time: 2.59e+003 hr

    Click to predict properties on the Chemicalize site


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