ChemSpider 2D Image | Fmoc-12-Ado-OH | C27H35NO4

Fmoc-12-Ado-OH

  • Molecular FormulaC27H35NO4
  • Average mass437.571 Da
  • Monoisotopic mass437.256622 Da
  • ChemSpider ID3452036

More details:

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

12-(Fmoc-amino)dodecanoic acid
12-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}dodecanoic acid [ACD/IUPAC Name]
12-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}dodecansäure [German] [ACD/IUPAC Name]
128917-74-8 [RN]
Acide 12-{[(9H-fluorén-9-ylméthoxy)carbonyl]amino}dodécanoïque [French] [ACD/IUPAC Name]
Dodecanoic acid, 12-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]- [ACD/Index Name]
Fmoc-12-Ado-OH
MFCD00235888 [MDL number]
[128917-74-8] [RN]
12-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)dodecanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9593537 [DBID]
09779_FLUKA [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 628.8±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 97.8±3.0 kJ/mol
    Flash Point: 334.1±24.0 °C
    Index of Refraction: 1.556
    Molar Refractivity: 125.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 15
    #Rule of 5 Violations: 1
    ACD/LogP: 7.30
    ACD/LogD (pH 5.5): 5.81
    ACD/BCF (pH 5.5): 9881.81
    ACD/KOC (pH 5.5): 14955.07
    ACD/LogD (pH 7.4): 4.02
    ACD/BCF (pH 7.4): 158.52
    ACD/KOC (pH 7.4): 239.91
    Polar Surface Area: 76 Å2
    Polarizability: 49.8±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 390.9±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) =  7.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-012  (Modified Grain method)
    Subcooled liquid VP: 2.87E-010 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):  0.0001528
       log Kow used: 7.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00020249 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 :   3.31E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.994E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.44  (KowWin est)
  Log Kaw used:  -11.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7461
   Biowin2 (Non-Linear Model)     :   0.2738
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4752  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7271  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1970
   Biowin6 (MITI Non-Linear Model):   0.1019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4899
 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):  3.83E-008 Pa (2.87E-010 mm Hg)
  Log Koa (Koawin est  ): 19.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  78.4 
       Octanol/air (Koa) model:  5E+006 
   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 =  40.6092 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.161 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    :  1.128E+006
      Log Koc:  6.052 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.227E-006  L/mol-sec
  Kb Half-Life at pH 8:    9862.612  years  
  Kb Half-Life at pH 7: 9.863E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.000 (BCF = 10)
       log Kow used: 7.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.7E+010  hours   (1.542E+009 days)
    Half-Life from Model Lake : 4.036E+011  hours   (1.682E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.000574        6.32         1000       
   Water     1.66            900          1000       
   Soil      40.4            1.8e+003     1000       
   Sediment  57.9            8.1e+003     0          
     Persistence Time: 4.05e+003 hr

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