ChemSpider 2D Image | 6-Chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2-pyridinamine | C13H4Cl2F6N4O4

6-Chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2-pyridinamine

  • Molecular FormulaC13H4Cl2F6N4O4
  • Average mass465.092 Da
  • Monoisotopic mass463.951385 Da
  • ChemSpider ID159239

More details:

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

2-Pyridinamine, 6-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)- [ACD/Index Name]
6-Chlor-N-[3-chlor-2,6-dinitro-4-(trifluormethyl)phenyl]-3-(trifluormethyl)-2-pyridinamin [German] [ACD/IUPAC Name]
6-Chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2-pyridinamine [ACD/IUPAC Name]
6-Chloro-N-[3-chloro-2,6-dinitro-4-(trifluorométhyl)phényl]-3-(trifluorométhyl)-2-pyridinamine [French] [ACD/IUPAC Name]
133230-01-0 [RN]
2-PYRIDINAMINE,6-CHLORO-N-[3-CHLORO-2,6-DINITRO-4-(TRIFLUOROMETHYL)PHENYL]-3-(TRIFLUOROMETHYL)-
6-Chloro-N-(3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl)-3-(trifluoromethyl)pyridin-2-amine

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

Density: 1.8±0.1 g/cm3
Boiling Point: 393.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 191.9±27.9 °C
Index of Refraction: 1.571
Molar Refractivity: 86.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.07
ACD/LogD (pH 5.5): 5.23
ACD/BCF (pH 5.5): 5565.48
ACD/KOC (pH 5.5): 16696.40
ACD/LogD (pH 7.4): 5.23
ACD/BCF (pH 7.4): 5565.48
ACD/KOC (pH 7.4): 16696.40
Polar Surface Area: 117 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 263.3±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.41E-009  (Modified Grain method)
    Subcooled liquid VP: 4.06E-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):  0.4385
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.003029 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.034E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -4.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.8780
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.0439  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.9534  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.0966
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3196
 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):  5.41E-005 Pa (4.06E-007 mm Hg)
  Log Koa (Koawin est  ): 8.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0554 
       Octanol/air (Koa) model:  0.000191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.667 
       Mackay model           :  0.816 
       Octanol/air (Koa) model:  0.015 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9333 E-12 cm3/molecule-sec
      Half-Life =     2.719 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.741 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.717E+005
      Log Koc:  5.570 

 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 = 2.398 (BCF = 249.9)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3828  hours   (159.5 days)
    Half-Life from Model Lake : 4.195E+004  hours   (1748 days)

 Removal In Wastewater Treatment:
    Total removal:              31.00  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.117           65.3         1000       
   Water     4.84            4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  2.19            3.89e+004    0          
     Persistence Time: 6.43e+003 hr

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