ChemSpider 2D Image | N-Cyclohexyl-2,4-dinitroaniline | C12H15N3O4

N-Cyclohexyl-2,4-dinitroaniline

  • Molecular FormulaC12H15N3O4
  • Average mass265.265 Da
  • Monoisotopic mass265.106262 Da
  • ChemSpider ID306920

More details:






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

Benzenamine, N-cyclohexyl-2,4-dinitro- [ACD/Index Name]
Cyclohexyl-(2,4-dinitro-phenyl)-amine
Cyclohexylamine, N-(2,4-dinitrophenyl)-
N1-cyclohexyl-2,4-dinitroaniline
N-Cyclohexyl-2,4-dinitroanilin [German] [ACD/IUPAC Name]
N-Cyclohexyl-2,4-dinitroaniline [ACD/IUPAC Name]
N-Cyclohexyl-2,4-dinitroaniline [French] [ACD/IUPAC Name]
(2,4-dinitrophenyl)cyclohexylamine
52790-66-6 [RN]
BENZENAMINE,N-CYCLOHEXYL-2,4-DINITRO-
More...

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

AIDS166915 [DBID]
AIDS-166915 [DBID]
BAS 00546292 [DBID]
NSC404031 [DBID]
ZINC04347691 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 430.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 214.1±25.9 °C
Index of Refraction: 1.637
Molar Refractivity: 70.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 402.64
ACD/KOC (pH 5.5): 2548.01
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 402.64
ACD/KOC (pH 7.4): 2548.01
Polar Surface Area: 104 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 195.1±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-014  (Modified Grain method)
    Subcooled liquid VP: 4.18E-012 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):  452.3
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.685 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.642E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -17.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0820
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3062  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2468  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2988
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9404
 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):  5.57E-010 Pa (4.18E-012 mm Hg)
  Log Koa (Koawin est  ): 19.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.38E+003 
       Octanol/air (Koa) model:  1.49E+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 =  35.5008 E-12 cm3/molecule-sec
      Half-Life =     0.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.615 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    :  1653
      Log Koc:  3.218 

 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 = 0.767 (BCF = 5.852)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.922E+016  hours   (1.217E+015 days)
    Half-Life from Model Lake : 3.187E+017  hours   (1.328E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       1.09e-007       7.23         1000       
   Water     24.7            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.38e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement