ChemSpider 2D Image | N~2~-[(9H-Fluoren-9-ylmethoxy)carbonyl]arginin | C21H24N4O4

N2-[(9H-Fluoren-9-ylmethoxy)carbonyl]arginin

  • Molecular FormulaC21H24N4O4
  • Average mass396.440 Da
  • Monoisotopic mass396.179749 Da
  • ChemSpider ID3639282

More details:






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

5-Carbamimidamido-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid
arginine, N2-[(9H-fluoren-9-ylmethoxy)carbonyl]-
N2-[(9H-Fluoren-9-ylmethoxy)carbonyl]arginin
N2-[(9H-Fluoren-9-ylmethoxy)carbonyl]arginine
N5-(Diaminomethylen)-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]ornithin [German] [ACD/IUPAC Name]
N5-(Diaminomethylene)-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]ornithine [ACD/IUPAC Name]
N5-(Diaminométhylène)-N2-[(9H-fluorén-9-ylméthoxy)carbonyl]ornithine [French] [ACD/IUPAC Name]
Ornithine, N5-(diaminomethylene)-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]- [ACD/Index Name]
(2S)-5-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
130752-32-8 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.659
Molar Refractivity: 105.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.16
ACD/LogD (pH 7.4): 0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.92
Polar Surface Area: 140 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 58.3±7.0 dyne/cm
Molar Volume: 286.2±7.0 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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-012  (Modified Grain method)
    Subcooled liquid VP: 3.13E-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):  11.86
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  814.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.34E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.190E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -20.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7657
   Biowin2 (Non-Linear Model)     :   0.4034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5661  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7864  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1266
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1162
 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):  4.17E-008 Pa (3.13E-010 mm Hg)
  Log Koa (Koawin est  ): 22.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  71.9 
       Octanol/air (Koa) model:  9.68E+009 
   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 =  77.8113 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.650 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    :  7.986E+004
      Log Koc:  4.902 

 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: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.34E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.839E+019  hours   (7.661E+017 days)
    Half-Life from Model Lake : 2.006E+020  hours   (8.358E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       2.88e-012       3.3          1000       
   Water     22.9            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 1.43e+003 hr




                    

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