ChemSpider 2D Image | 3-(Fmoc-amino)propyl bromide | C18H18BrNO2

3-(Fmoc-amino)propyl bromide

  • Molecular FormulaC18H18BrNO2
  • Average mass360.245 Da
  • Monoisotopic mass359.052094 Da
  • ChemSpider ID13738675

More details:






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

(3-Bromopropyl)carbamate de 9H-fluorén-9-ylméthyle [French] [ACD/IUPAC Name]
(9H-Fluoren-9-yl)methyl (3-bromopropyl)carbamate
186663-83-2 [RN]
3-(Fmoc-amino)propyl bromide
9H-Fluoren-9-ylmethyl (3-bromopropyl)carbamate [ACD/IUPAC Name]
9H-fluoren-9-ylmethyl N-(3-bromopropyl)carbamate
9H-Fluoren-9-ylmethyl-(3-brompropyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(3-bromopropyl)-, 9H-fluoren-9-ylmethyl ester [ACD/Index Name]
Fluorenylmethyl N-(3-bromopropyl)carbamate
MFCD06411708 [MDL number]
More...

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

76061_FLUKA [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-23747]
    • Safety:

      20/21/22 Novochemy [NC-23747]
      20/21/36/37/39 Novochemy [NC-23747]
      GHS07; GHS09 Novochemy [NC-23747]
      H332; H403 Novochemy [NC-23747]
      IRRITANT Matrix Scientific 090208
      P301+P310; P337+P313 Novochemy [NC-23747]
      R22 Novochemy [NC-23747]
      Warning Novochemy [NC-23747]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 506.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 260.1±25.4 °C
Index of Refraction: 1.607
Molar Refractivity: 90.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 2300.36
ACD/KOC (pH 5.5): 8870.94
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 2300.28
ACD/KOC (pH 7.4): 8870.63
Polar Surface Area: 38 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 260.9±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-008  (Modified Grain method)
    Subcooled liquid VP: 8.85E-007 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):  0.04927
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058681 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.713E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -8.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6641
   Biowin2 (Non-Linear Model)     :   0.0069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3104  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4885  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0527
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4543
 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):  0.000118 Pa (8.85E-007 mm Hg)
  Log Koa (Koawin est  ): 13.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0254 
       Octanol/air (Koa) model:  4.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.479 
       Mackay model           :  0.67 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3603 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.575 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.666E+005
      Log Koc:  5.222 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.348E-005  L/mol-sec
  Kb Half-Life at pH 8:    1629.266  years  
  Kb Half-Life at pH 7: 1.629E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.841 (BCF = 693.5)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.089E+007  hours   (8.703E+005 days)
    Half-Life from Model Lake : 2.279E+008  hours   (9.495E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.000779        9.38         1000       
   Water     9.74            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  9.16            8.1e+003     0          
     Persistence Time: 2.02e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement