ChemSpider 2D Image | (2S,3S)-Fmoc-Apns-OH | C25H23NO5

(2S,3S)-Fmoc-Apns-OH

  • Molecular FormulaC25H23NO5
  • Average mass417.454 Da
  • Monoisotopic mass417.157623 Da
  • ChemSpider ID2036942

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3S)-3-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-2-hydroxy-4-phenylbutanoic acid [ACD/IUPAC Name]
(2S,3S)-3-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-2-hydroxy-4-phenylbutansäure [German] [ACD/IUPAC Name]
(2S,3S)-Fmoc-Apns-OH
210754-59-9 [RN]
Acide (2S,3S)-3-{[(9H-fluorén-9-ylméthoxy)carbonyl]amino}-2-hydroxy-4-phénylbutanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, β-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-α-hydroxy-, (αS,βS)- [ACD/Index Name]
(2S,3S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-2-hydroxy-4-phenylbutanoic acid
(2S,3S)-3-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)-2-hydroxy-4-phenylbutanoic acid
(2S,3S)-FMOC-3-AMINO-2-HYDROXY-4-PHENYL-BUTANOIC ACID
(2S.3S)-3-[(9-Fluorenylmethoxycarbonyl)amino]-2-hydroxy-4-phenylbutyric acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 682.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 105.1±3.0 kJ/mol
    Flash Point: 366.5±31.5 °C
    Index of Refraction: 1.640
    Molar Refractivity: 114.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.67
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 4.21
    ACD/KOC (pH 5.5): 18.19
    ACD/LogD (pH 7.4): 0.82
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.40
    Polar Surface Area: 96 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 61.0±3.0 dyne/cm
    Molar Volume: 317.8±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.54E-016  (Modified Grain method)
    Subcooled liquid VP: 2.21E-013 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):  0.3395
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -14.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0972
   Biowin2 (Non-Linear Model)     :   0.9429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6268  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8219  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2415
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3757
 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):  2.95E-011 Pa (2.21E-013 mm Hg)
  Log Koa (Koawin est  ): 18.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+005 
       Octanol/air (Koa) model:  6.49E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.8244 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.430 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.591E+004
      Log Koc:  4.202 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.763E+013  hours   (1.151E+012 days)
    Half-Life from Model Lake : 3.014E+014  hours   (1.256E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.00221         4.86         1000       
   Water     11.4            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.24            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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