ChemSpider 2D Image | FMOC-D-Valine | C20H21NO4

FMOC-D-Valine

  • Molecular FormulaC20H21NO4
  • Average mass339.385 Da
  • Monoisotopic mass339.147064 Da
  • ChemSpider ID1266373

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

84624-17-9 [RN]
D-Valine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]- [ACD/Index Name]
FMOC-D-Valine
Fmoc-D-Val-OH
MFCD00062953 [MDL number]
N-(9-Fluorenylmethoxycarbonyl)-D-valine
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-D-valin [German] [ACD/IUPAC Name]
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-D-valine [ACD/IUPAC Name]
N-[(9H-Fluorén-9-ylméthoxy)carbonyl]-D-valine [French] [ACD/IUPAC Name]
(((9H-fluoren-9-yl)methoxy)carbonyl)-D-valine
More...

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

444995_ALDRICH [DBID]
47481_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: 551.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 287.5±25.4 °C
Index of Refraction: 1.590
Molar Refractivity: 93.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 5.78
ACD/KOC (pH 5.5): 32.72
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.01
Polar Surface Area: 76 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 276.1±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.85E-010  (Modified Grain method)
    Subcooled liquid VP: 7.75E-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):  0.7077
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5332 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.10E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.215E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -11.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7929
   Biowin2 (Non-Linear Model)     :   0.6032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6922  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8687  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1550
   Biowin6 (MITI Non-Linear Model):   0.0144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2868
 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):  1.03E-005 Pa (7.75E-008 mm Hg)
  Log Koa (Koawin est  ): 15.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.29 
       Octanol/air (Koa) model:  467 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.913 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.5571 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.714 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.248E+004
      Log Koc:  4.096 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.061E-006  L/mol-sec
  Kb Half-Life at pH 8: 2.070E+004  years  
  Kb Half-Life at pH 7: 2.070E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  9.1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.185E+010  hours   (4.939E+008 days)
    Half-Life from Model Lake : 1.293E+011  hours   (5.388E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       1.09e-005       7.43         1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.85            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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