ChemSpider 2D Image | N-[2-Nitro-4-(trifluoromethyl)phenyl]-N'-[4-nitro-2-(trifluoromethyl)phenyl]-1,2-ethanediamine | C16H12F6N4O4

N-[2-Nitro-4-(trifluoromethyl)phenyl]-N'-[4-nitro-2-(trifluoromethyl)phenyl]-1,2-ethanediamine

  • Molecular FormulaC16H12F6N4O4
  • Average mass438.281 Da
  • Monoisotopic mass438.076263 Da
  • ChemSpider ID2681401

More details:

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

1,2-Ethanediamine, N1-[2-nitro-4-(trifluoromethyl)phenyl]-N2-[4-nitro-2-(trifluoromethyl)phenyl]- [ACD/Index Name]
N-[2-Nitro-4-(trifluormethyl)phenyl]-N'-[4-nitro-2-(trifluormethyl)phenyl]-1,2-ethandiamin [German] [ACD/IUPAC Name]
N-[2-Nitro-4-(trifluoromethyl)phenyl]-N'-[4-nitro-2-(trifluoromethyl)phenyl]-1,2-ethanediamine [ACD/IUPAC Name]
N-[2-Nitro-4-(trifluorométhyl)phényl]-N'-[4-nitro-2-(trifluorométhyl)phényl]-1,2-éthanediamine [French] [ACD/IUPAC Name]
[4-nitro-2-(trifluoromethyl)phenyl](2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}ethyl)amine
448189-12-6 [RN]
N-(4-Nitro-2-trifluoromethyl-phenyl)-N'-(2-nitro-4-trifluoromethyl-phenyl)-ethane-1,2-diamine
N'-[2-nitro-4-(trifluoromethyl)phenyl]-N-[4-nitro-2-(trifluoromethyl)phenyl]ethane-1,2-diamine
N-[2-nitro-4-(trifluoromethyl)phenyl]-N'-[4-nitro-2-(trifluoromethyl)phenyl]ethane-1,2-diamine

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

A2732/0116002 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 523.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 270.2±30.1 °C
    Index of Refraction: 1.577
    Molar Refractivity: 92.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.21
    ACD/LogD (pH 5.5): 5.21
    ACD/BCF (pH 5.5): 5375.80
    ACD/KOC (pH 5.5): 16287.09
    ACD/LogD (pH 7.4): 5.21
    ACD/BCF (pH 7.4): 5375.80
    ACD/KOC (pH 7.4): 16287.09
    Polar Surface Area: 116 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 45.1±3.0 dyne/cm
    Molar Volume: 279.9±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.41E-009  (Modified Grain method)
    Subcooled liquid VP: 3.6E-007 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):  0.02791
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00021107 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.324E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -9.480  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.5795
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5956  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2331  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.0299
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6683
 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):  4.8E-005 Pa (3.6E-007 mm Hg)
  Log Koa (Koawin est  ): 15.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0625 
       Octanol/air (Koa) model:  309 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.693 
       Mackay model           :  0.833 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.5113 E-12 cm3/molecule-sec
      Half-Life =     0.455 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.459 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.763 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.717E+005
      Log Koc:  5.674 

 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 = 3.629 (BCF = 4255)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.513E+008  hours   (6.305E+006 days)
    Half-Life from Model Lake : 1.651E+009  hours   (6.878E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       3.95e-005       10.9         1000       
   Water     1.75            4.32e+003    1000       
   Soil      68              8.64e+003    1000       
   Sediment  30.2            3.89e+004    0          
     Persistence Time: 1.16e+004 hr

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