ChemSpider 2D Image | 2-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-4-pentynoic acid | C20H17NO4

2-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-4-pentynoic acid

  • Molecular FormulaC20H17NO4
  • Average mass335.353 Da
  • Monoisotopic mass335.115753 Da
  • ChemSpider ID3619351

More details:






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

2-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-4-pentinsäure [German] [ACD/IUPAC Name]
2-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-4-pentynoic acid [ACD/IUPAC Name]
4-Pentynoic acid, 2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]- [ACD/Index Name]
Acide 2-{[(9H-fluorén-9-ylméthoxy)carbonyl]amino}-4-pentynoïque [French] [ACD/IUPAC Name]
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoic acid
191215-87-9 [RN]
198561-07-8 [RN]
2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)pent-4-ynoic acid
2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-PENT-4-YNOIC ACID
2-(Fmoc-amino)-4-pentynoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 576.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.8±3.0 kJ/mol
Flash Point: 302.6±30.1 °C
Index of Refraction: 1.619
Molar Refractivity: 91.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.94
ACD/LogD (pH 7.4): -0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 259.5±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.5E-010  (Modified Grain method)
    Subcooled liquid VP: 4.08E-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):  2.953
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9287 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.724E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -12.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7948
   Biowin2 (Non-Linear Model)     :   0.6168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7011  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8746  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0437
   Biowin6 (MITI Non-Linear Model):   0.0261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0642
 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):  5.44E-006 Pa (4.08E-008 mm Hg)
  Log Koa (Koawin est  ): 15.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.551 
       Octanol/air (Koa) model:  767 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.9852 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.210 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.459E+004
      Log Koc:  4.164 

 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: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.488E+010  hours   (3.953E+009 days)
    Half-Life from Model Lake : 1.035E+012  hours   (4.313E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       2.65e-006       6.42         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.403           8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

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