ChemSpider 2D Image | N-[2-(1-Cyclohexen-1-yl)ethyl]-2,4-dinitroaniline | C14H17N3O4

N-[2-(1-Cyclohexen-1-yl)ethyl]-2,4-dinitroaniline

  • Molecular FormulaC14H17N3O4
  • Average mass291.302 Da
  • Monoisotopic mass291.121918 Da
  • ChemSpider ID3559679

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

Benzenamine, N-[2-(1-cyclohexen-1-yl)ethyl]-2,4-dinitro- [ACD/Index Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-2,4-dinitroanilin [German] [ACD/IUPAC Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-2,4-dinitroaniline [ACD/IUPAC Name]
N-[2-(1-Cyclohexén-1-yl)éthyl]-2,4-dinitroaniline [French] [ACD/IUPAC Name]
N-[2-(cyclohex-1-en-1-yl)ethyl]-2,4-dinitroaniline
(2,4-dinitrophenyl)(2-cyclohex-1-enylethyl)amine
(2-cyclohex-1-en-1-ylethyl)(2,4-dinitrophenyl)amine
(2-Cyclohex-1-enyl-ethyl)-(2,4-dinitro-phenyl)-amine
[2-(1-cyclohexen-1-yl)ethyl](2,4-dinitrophenyl)amine
328025-74-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40543498 [DBID]
ZINC04082413 [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: 467.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 236.5±28.7 °C
    Index of Refraction: 1.626
    Molar Refractivity: 78.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.41
    ACD/LogD (pH 5.5): 4.78
    ACD/BCF (pH 5.5): 2544.83
    ACD/KOC (pH 5.5): 9536.00
    ACD/LogD (pH 7.4): 4.78
    ACD/BCF (pH 7.4): 2544.83
    ACD/KOC (pH 7.4): 9536.00
    Polar Surface Area: 104 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 60.3±3.0 dyne/cm
    Molar Volume: 222.8±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-015  (Modified Grain method)
    Subcooled liquid VP: 5.97E-013 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):  55.01
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0831 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.99E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.482E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -17.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0696
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2486  (months      )
   Biowin4 (Primary Survey Model) :   3.2092  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3035
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8814
 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):  7.96E-011 Pa (5.97E-013 mm Hg)
  Log Koa (Koawin est  ): 20.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.77E+004 
       Octanol/air (Koa) model:  6.32E+007 
   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 = 104.9964 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.222 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.804E+004
      Log Koc:  4.448 

 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 = 1.458 (BCF = 28.7)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.671E+016  hours   (6.963E+014 days)
    Half-Life from Model Lake : 1.823E+017  hours   (7.596E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       7.96e-007       0.507        1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.188           1.3e+004     0          
     Persistence Time: 2.58e+003 hr

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