ChemSpider 2D Image | (2R)-4-[4-(2-Acetamidoethyl)-2,6-dibromophenoxy]-2-(trimethylammonio)butanoate | C17H24Br2N2O4

(2R)-4-[4-(2-Acetamidoethyl)-2,6-dibromophenoxy]-2-(trimethylammonio)butanoate

  • Molecular FormulaC17H24Br2N2O4
  • Average mass480.191 Da
  • Monoisotopic mass478.010254 Da
  • ChemSpider ID552698
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-4-[4-(2-Acetamidoethyl)-2,6-dibromophenoxy]-2-(trimethylammonio)butanoate [ACD/IUPAC Name]
(2R)-4-[4-(2-Acétamidoéthyl)-2,6-dibromophénoxy]-2-(triméthylammonio)butanoate [French] [ACD/IUPAC Name]
(2R)-4-[4-(2-Acetamidoethyl)-2,6-dibromphenoxy]-2-(trimethylammonio)butanoat [German] [ACD/IUPAC Name]
1-Propanaminium, 3-[4-[2-(acetylamino)ethyl]-2,6-dibromophenoxy]-1-carboxy-N,N,N-trimethyl-, inner salt, (1R)- [ACD/Index Name]
4-{4-[2-(acetylamino)ethyl]-2,6-dibromophenoxy}-2-(trimethylammonio)butanoate
nakirodin A

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: -1.54
ACD/LogD (pH 5.5): -0.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.99
ACD/LogD (pH 7.4): -0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.99
Polar Surface Area: 78 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  708.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33E-017  (Modified Grain method)
    Subcooled liquid VP: 9.93E-014 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):  73.81
       log Kow used: -0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.962 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.430E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -22.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7672
   Biowin2 (Non-Linear Model)     :   0.2649
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0412  (months      )
   Biowin4 (Primary Survey Model) :   3.4460  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1678
   Biowin6 (MITI Non-Linear Model):   0.0329
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5235
 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):  1.32E-011 Pa (9.93E-014 mm Hg)
  Log Koa (Koawin est  ): 22.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E+005 
       Octanol/air (Koa) model:  9.44E+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 =  45.1086 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.845 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    :  834.9
      Log Koc:  2.922 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.509E+021  hours   (1.462E+020 days)
    Half-Life from Model Lake : 3.828E+022  hours   (1.595E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.17e-011       5.69         1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement