ChemSpider 2D Image | Fmoc-octyl-D-Gly-OH | C25H31NO4

Fmoc-octyl-D-Gly-OH

  • Molecular FormulaC25H31NO4
  • Average mass409.518 Da
  • Monoisotopic mass409.225311 Da
  • ChemSpider ID2016211

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}decanoic acid [ACD/IUPAC Name]
(2R)-2-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}decansäure [German] [ACD/IUPAC Name]
220497-96-1 [RN]
Acide (2R)-2-{[(9H-fluorén-9-ylméthoxy)carbonyl]amino}décanoïque [French] [ACD/IUPAC Name]
Decanoic acid, 2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (2R)- [ACD/Index Name]
Fmoc-octyl-D-Gly-OH
(2R)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)decanoic acid
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)decanoic acid
(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)decanoic acid
(R)-2-[(9-Fluorenylmethoxycarbonyl)amino]decanoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 599.4±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.8±3.0 kJ/mol
    Flash Point: 316.3±25.4 °C
    Index of Refraction: 1.563
    Molar Refractivity: 116.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 7.26
    ACD/LogD (pH 5.5): 5.20
    ACD/BCF (pH 5.5): 1780.62
    ACD/KOC (pH 5.5): 2032.84
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 51.91
    ACD/KOC (pH 7.4): 59.26
    Polar Surface Area: 76 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 358.3±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) =  6.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.5E-012  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  0.001824
       log Kow used: 6.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0037663 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.807E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.38  (KowWin est)
  Log Kaw used:  -10.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8679
   Biowin2 (Non-Linear Model)     :   0.7802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8355  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0366  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0325
   Biowin6 (MITI Non-Linear Model):   0.0405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1772
 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):  2.31E-007 Pa (1.73E-009 mm Hg)
  Log Koa (Koawin est  ): 17.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13 
       Octanol/air (Koa) model:  3.84E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.6308 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.083 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.113E+005
      Log Koc:  5.493 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.16E+009  hours   (1.316E+008 days)
    Half-Life from Model Lake : 3.447E+010  hours   (1.436E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.47  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       0.00276         6.17         1000       
   Water     4.53            360          1000       
   Soil      44.8            720          1000       
   Sediment  50.7            3.24e+003    0          
     Persistence Time: 1.46e+003 hr

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