ChemSpider 2D Image | Fmoc-N-Me-Val-OH | C21H23NO4

Fmoc-N-Me-Val-OH

  • Molecular FormulaC21H23NO4
  • Average mass353.412 Da
  • Monoisotopic mass353.162720 Da
  • ChemSpider ID848051

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

84000-11-3 [RN]
Fmoc-N-methyl-L-valine
Fmoc-N-Me-Val-OH
MFCD00153395 [MDL number]
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N-methylvalin [German] [ACD/IUPAC Name]
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N-methylvaline [ACD/IUPAC Name]
N-[(9H-Fluorén-9-ylméthoxy)carbonyl]-N-méthylvaline [French] [ACD/IUPAC Name]
Valine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl- [ACD/Index Name]
(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}(methyl)amino)-3-methylbutanoic acid
(2S)-2-[(fluoren-9-ylmethoxy)-N-methylcarbonylamino]-3-methylbutanoic acid
More...

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

4560212 [DBID]
47599_FLUKA [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 527.6±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 272.9±24.3 °C
Index of Refraction: 1.588
Molar Refractivity: 97.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 24.89
ACD/KOC (pH 5.5): 95.08
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.80
Polar Surface Area: 67 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 291.1±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.06E-010  (Modified Grain method)
    Subcooled liquid VP: 7.24E-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):  0.2603
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.84841 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.619E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -11.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7862
   Biowin2 (Non-Linear Model)     :   0.5547
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6612  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8485  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1963
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3664
 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):  9.65E-006 Pa (7.24E-008 mm Hg)
  Log Koa (Koawin est  ): 15.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.311 
       Octanol/air (Koa) model:  546 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.918 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.5771 E-12 cm3/molecule-sec
      Half-Life =     0.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.583E+004
      Log Koc:  4.199 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.788E-021  L/mol-sec
  Kb Half-Life at pH 8: 7.878E+018  years  
  Kb Half-Life at pH 7: 7.878E+019  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.503E+009  hours   (2.293E+008 days)
    Half-Life from Model Lake : 6.004E+010  hours   (2.502E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       2.48e-005       7.21         1000       
   Water     10.5            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  4.55            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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