ChemSpider 2D Image | (2R)-2-({[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}methyl)-3-methylbutanoic acid | C21H23NO4

(2R)-2-({[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}methyl)-3-methylbutanoic acid

  • Molecular FormulaC21H23NO4
  • Average mass353.412 Da
  • Monoisotopic mass353.162720 Da
  • ChemSpider ID9914381

  • 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}methyl)-3-methylbutanoic acid [ACD/IUPAC Name]
(2R)-2-({[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}methyl)-3-methylbutansäure [German] [ACD/IUPAC Name]
Acide (2R)-2-({[(9H-fluorén-9-ylméthoxy)carbonyl]amino}méthyl)-3-méthylbutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2-[[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]methyl]-3-methyl-, (2R)- [ACD/Index Name]
(2R)-2-[({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)methyl]-3-methylbutanoic acid
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-methylbutanoic acid
(R)-2-(((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)methyl)-3-methylbutanoic acid
(r)-2-(((((9h-fluoren-9-yl)methoxy)carbonyl)amino)methyl)-3-methylbutanoicacid
[501331-02-8] [RN]
501331-02-8 [RN]
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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: 563.9±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 294.9±25.4 °C
    Index of Refraction: 1.583
    Molar Refractivity: 97.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 65.27
    ACD/KOC (pH 5.5): 307.89
    ACD/LogD (pH 7.4): 1.30
    ACD/BCF (pH 7.4): 1.07
    ACD/KOC (pH 7.4): 5.05
    Polar Surface Area: 76 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 292.6±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-010  (Modified Grain method)
    Subcooled liquid VP: 3.96E-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):  0.2218
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.76602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.099E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -12.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.947
      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)    :  -0.1473
   Biowin6 (MITI Non-Linear Model):   0.0147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2608
 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):  5.28E-006 Pa (3.96E-008 mm Hg)
  Log Koa (Koawin est  ): 16.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.568 
       Octanol/air (Koa) model:  2.17E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.9522 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.017 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.302E+004
      Log Koc:  4.362 

 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: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.819E+011  hours   (7.58E+009 days)
    Half-Life from Model Lake : 1.985E+012  hours   (8.27E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       1.35e-006       8.03         1000       
   Water     10.4            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  5.4             8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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