ChemSpider 2D Image | 4-(Methoxymethyl)-6-methyl-5-nitro-2-{[3-(trifluoromethyl)phenyl]amino}nicotinonitrile | C16H13F3N4O3

4-(Methoxymethyl)-6-methyl-5-nitro-2-{[3-(trifluoromethyl)phenyl]amino}nicotinonitrile

  • Molecular FormulaC16H13F3N4O3
  • Average mass366.295 Da
  • Monoisotopic mass366.093964 Da
  • ChemSpider ID2180015

More details:

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

3-Pyridinecarbonitrile, 4-(methoxymethyl)-6-methyl-5-nitro-2-[[3-(trifluoromethyl)phenyl]amino]- [ACD/Index Name]
4-(Methoxymethyl)-6-methyl-5-nitro-2-{[3-(trifluormethyl)phenyl]amino}nicotinonitril [German] [ACD/IUPAC Name]
4-(Methoxymethyl)-6-methyl-5-nitro-2-{[3-(trifluoromethyl)phenyl]amino}nicotinonitrile [ACD/IUPAC Name]
4-(Méthoxyméthyl)-6-méthyl-5-nitro-2-{[3-(trifluorométhyl)phényl]amino}nicotinonitrile [French] [ACD/IUPAC Name]
4-(methoxymethyl)-6-methyl-5-nitro-2-[3-(trifluoromethyl)anilino]pyridine-3-carbonitrile
4-(methoxymethyl)-6-methyl-5-nitro-2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-carbonitrile
62372-12-7 [RN]

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

BAS 03566671 [DBID]
ChemDiv1_009830 [DBID]
EU-0077832 [DBID]
ZINC04754903 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 403.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.5±3.0 kJ/mol
    Flash Point: 198.0±28.7 °C
    Index of Refraction: 1.567
    Molar Refractivity: 84.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.74
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 774.67
    ACD/KOC (pH 5.5): 4070.34
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 774.67
    ACD/KOC (pH 7.4): 4070.34
    Polar Surface Area: 104 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 56.1±5.0 dyne/cm
    Molar Volume: 257.6±5.0 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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.03E-009  (Modified Grain method)
    Subcooled liquid VP: 4.77E-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):  0.5932
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8734 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.337E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -12.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6263
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1921  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6659  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6121
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1124
 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):  6.36E-005 Pa (4.77E-007 mm Hg)
  Log Koa (Koawin est  ): 16.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0472 
       Octanol/air (Koa) model:  1.76E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.63 
       Mackay model           :  0.791 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.8219 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.911 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.71 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5088
      Log Koc:  3.707 

 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 = 2.595 (BCF = 394)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.727E+011  hours   (7.194E+009 days)
    Half-Life from Model Lake : 1.884E+012  hours   (7.848E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       3.56e-008       7.82         1000       
   Water     3.79            4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  3.35            3.89e+004    0          
     Persistence Time: 8.35e+003 hr

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