ChemSpider 2D Image | 4-(1-Methyl-3-(6-oxo-6-(2-(trimethylammonio)ethoxy)hexyl)ureido)benzenediazonium | C19H31N5O3

4-(1-Methyl-3-(6-oxo-6-(2-(trimethylammonio)ethoxy)hexyl)ureido)benzenediazonium

  • Molecular FormulaC19H31N5O3
  • Average mass377.480 Da
  • Monoisotopic mass377.241608 Da
  • ChemSpider ID169424

  • Charge - Charge

More details:

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

11-Oxa-2,4-diaza-14-azoniapentadecane, 2-(4-diazoniophenyl)-14,14-dimethyl-3,10-dioxo- [ACD/Index Name]
2-(4-Diazoniophenyl)-14,14-dimethyl-3,10-dioxo-11-oxa-2,4-diaza-14-azoniapentadecan [German] [ACD/IUPAC Name]
2-(4-Diazoniophenyl)-14,14-dimethyl-3,10-dioxo-11-oxa-2,4-diaza-14-azoniapentadecane [ACD/IUPAC Name]
2-(4-Diazoniophényl)-14,14-diméthyl-3,10-dioxo-11-oxa-2,4-diaza-14-azoniapentadécane [French] [ACD/IUPAC Name]
4-(1-Methyl-3-(6-oxo-6-(2-(trimethylammonio)ethoxy)hexyl)ureido)benzenediazonium
(N'-Methyl,N'-4-diazonium phenyl)(N-6-hexanoic acid, 2-(trimethylammonium)ethyl ester)urea
123252-20-0 [RN]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 87 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) =  -0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  824.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-020  (Modified Grain method)
    Subcooled liquid VP: 6.78E-017 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):  458.5
       log Kow used: -0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1149 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Diazoniums
       Esters
       Neutral Organics
       Surfactants-cationic
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.430E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.41  (KowWin est)
  Log Kaw used:  -19.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5083
   Biowin2 (Non-Linear Model)     :   0.4553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3702  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4237  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1463
   Biowin6 (MITI Non-Linear Model):   0.0345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2257
 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):  9.04E-015 Pa (6.78E-017 mm Hg)
  Log Koa (Koawin est  ): 19.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.32E+008 
       Octanol/air (Koa) model:  4.48E+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 =  83.4914 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.537 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    :  2240
      Log Koc:  3.350 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.179E+018  hours   (9.08E+016 days)
    Half-Life from Model Lake : 2.377E+019  hours   (9.905E+017 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       0.000304        3.07         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

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