ChemSpider 2D Image | 2-(2,6-Dinitro-4-trifluoromethyl-phenylamino)-1-(4-nitro-phenyl)-ethanol | C15H11F3N4O7

2-(2,6-Dinitro-4-trifluoromethyl-phenylamino)-1-(4-nitro-phenyl)-ethanol

  • Molecular FormulaC15H11F3N4O7
  • Average mass416.266 Da
  • Monoisotopic mass416.057983 Da
  • ChemSpider ID2347232

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

2-(2,6-Dinitro-4-trifluoromethyl-phenylamino)-1-(4-nitro-phenyl)-ethanol
2-{[2,6-Dinitro-4-(trifluormethyl)phenyl]amino}-1-(4-nitrophenyl)ethanol [German] [ACD/IUPAC Name]
2-{[2,6-Dinitro-4-(trifluoromethyl)phenyl]amino}-1-(4-nitrophenyl)ethanol [ACD/IUPAC Name]
2-{[2,6-Dinitro-4-(trifluorométhyl)phényl]amino}-1-(4-nitrophényl)éthanol [French] [ACD/IUPAC Name]
Benzenemethanol, α-[[[2,6-dinitro-4-(trifluoromethyl)phenyl]amino]methyl]-4-nitro- [ACD/Index Name]
2-((2,6-dinitro-4-(trifluoromethyl)phenyl)amino)-1-(4-nitrophenyl)ethanol
2-[2,6-dinitro-4-(trifluoromethyl)anilino]-1-(4-nitrophenyl)ethanol
294647-68-0 [RN]
AC1MJFTU
AGN-PC-0KP43Y
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00113814 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 578.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 303.5±30.1 °C
Index of Refraction: 1.639
Molar Refractivity: 91.1±0.3 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 800.88
ACD/KOC (pH 5.5): 4168.44
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 800.87
ACD/KOC (pH 7.4): 4168.43
Polar Surface Area: 170 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 64.2±3.0 dyne/cm
Molar Volume: 253.4±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-013  (Modified Grain method)
    Subcooled liquid VP: 4.99E-011 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):  3.853
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.84497 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.644E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -11.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9612
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2826  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6687  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9445
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4647
 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):  6.65E-009 Pa (4.99E-011 mm Hg)
  Log Koa (Koawin est  ): 14.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  451 
       Octanol/air (Koa) model:  222 
   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 =  19.7576 E-12 cm3/molecule-sec
      Half-Life =     0.541 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.496 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    :  1.178E+004
      Log Koc:  4.071 

 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 = 1.174 (BCF = 14.92)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.319E+010  hours   (9.665E+008 days)
    Half-Life from Model Lake :  2.53E+011  hours   (1.054E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       0.00245         13           1000       
   Water     5.51            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  0.326           3.89e+004    0          
     Persistence Time: 7.09e+003 hr




                    

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