ChemSpider 2D Image | [2-(3,6-Dinitro-carbazol-9-yl)-ethyl]-diethyl-amine | C18H20N4O4

[2-(3,6-Dinitro-carbazol-9-yl)-ethyl]-diethyl-amine

  • Molecular FormulaC18H20N4O4
  • Average mass356.376 Da
  • Monoisotopic mass356.148468 Da
  • ChemSpider ID1423237

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

[2-(3,6-Dinitro-carbazol-9-yl)-ethyl]-diethyl-amine
2-(3,6-Dinitro-9H-carbazol-9-yl)-N,N-diethylethanamin [German] [ACD/IUPAC Name]
2-(3,6-Dinitro-9H-carbazol-9-yl)-N,N-diethylethanamine [ACD/IUPAC Name]
2-(3,6-Dinitro-9H-carbazol-9-yl)-N,N-diéthyléthanamine [French] [ACD/IUPAC Name]
9H-Carbazole-9-ethanamine, N,N-diethyl-3,6-dinitro- [ACD/Index Name]
[2-(3,6-dinitro-9H-carbazol-9-yl)ethyl]diethylamine
[2-(3,6-dinitrocarbazol-9-yl)ethyl]diethylamine
2-(3,6-dinitro-9h-carbazol-9-yl)-n,n-diethylethan-1-amine
2-(3,6-dinitrocarbazol-9-yl)-N,N-diethylethanamine
324780-02-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-080/37133002 [DBID]
BAS 00899312 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 490.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±3.0 kJ/mol
    Flash Point: 250.2±28.7 °C
    Index of Refraction: 1.643
    Molar Refractivity: 96.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.67
    ACD/LogD (pH 5.5): 1.41
    ACD/BCF (pH 5.5): 1.26
    ACD/KOC (pH 5.5): 5.48
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 5.17
    ACD/KOC (pH 7.4): 22.40
    Polar Surface Area: 100 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 55.3±7.0 dyne/cm
    Molar Volume: 267.3±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9E-019  (Modified Grain method)
    Subcooled liquid VP: 8.42E-016 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):  43.56
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5196 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.22E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.716E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -21.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0671
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9850  (months      )
   Biowin4 (Primary Survey Model) :   2.9357  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3850
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5183
 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):  1.12E-013 Pa (8.42E-016 mm Hg)
  Log Koa (Koawin est  ): 23.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E+007 
       Octanol/air (Koa) model:  5.06E+010 
   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 =  96.4335 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.331 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    :  1.746E+006
      Log Koc:  6.242 

 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 = 0.757 (BCF = 5.718)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  9.22E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.2E+020  hours   (5.002E+018 days)
    Half-Life from Model Lake :  1.31E+021  hours   (5.457E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       1.6e-007        2.66         1000       
   Water     25.6            1.44e+003    1000       
   Soil      74.3            2.88e+003    1000       
   Sediment  0.0894          1.3e+004     0          
     Persistence Time: 1.79e+003 hr

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