ChemSpider 2D Image | 4-(Dibutylamino)benzenediazonium | C14H22N3

4-(Dibutylamino)benzenediazonium

  • Molecular FormulaC14H22N3
  • Average mass232.344 Da
  • Monoisotopic mass232.180817 Da
  • ChemSpider ID2339820

  • Charge - Charge

More details:

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

4-(Dibutylamino)benzenediazonium [ACD/IUPAC Name]
4-(Dibutylamino)benzènediazonium [French] [ACD/IUPAC Name]
4-(Dibutylamino)benzoldiazonium [German] [ACD/IUPAC Name]
Benzenediazonium, 4-(dibutylamino)- [ACD/Index Name]
21584-08-7 [RN]
33622-81-0 [RN]

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: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#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: 31 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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-010  (Modified Grain method)
    Subcooled liquid VP: 3.45E-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):  0.6174
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.057 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Diazoniums

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.817E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -2.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4148
   Biowin2 (Non-Linear Model)     :   0.3245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8926  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6543  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0993
   Biowin6 (MITI Non-Linear Model):   0.0523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9747
 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):  4.6E-006 Pa (3.45E-008 mm Hg)
  Log Koa (Koawin est  ): 8.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.652 
       Octanol/air (Koa) model:  3.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.00298 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.8264 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5393
      Log Koc:  3.732 

 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 = 3.520 (BCF = 3309)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      19.92  hours
    Half-Life from Model Lake :      345.1  hours   (14.38 days)

 Removal In Wastewater Treatment:
    Total removal:              88.07  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.16  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0791          1.13         1000       
   Water     12              360          1000       
   Soil      51.4            720          1000       
   Sediment  36.5            3.24e+003    0          
     Persistence Time: 703 hr

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