ChemSpider 2D Image | (3Z)-1-{[Benzyl(methyl)amino]methyl}-3-{[3-(trifluoromethyl)phenyl]imino}-1,3-dihydro-2H-indol-2-one | C24H20F3N3O

(3Z)-1-{[Benzyl(methyl)amino]methyl}-3-{[3-(trifluoromethyl)phenyl]imino}-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC24H20F3N3O
  • Average mass423.430 Da
  • Monoisotopic mass423.155853 Da
  • ChemSpider ID896252

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-1-{[Benzyl(methyl)amino]methyl}-3-{[3-(trifluormethyl)phenyl]imino}-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
(3Z)-1-{[Benzyl(methyl)amino]methyl}-3-{[3-(trifluoromethyl)phenyl]imino}-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
(3Z)-1-{[Benzyl(méthyl)amino]méthyl}-3-{[3-(trifluorométhyl)phényl]imino}-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
2H-Indol-2-one, 1,3-dihydro-1-[[methyl(phenylmethyl)amino]methyl]-3-[[3-(trifluoromethyl)phenyl]imino]-, (3Z)- [ACD/Index Name]
(3Z)-1-{[BENZYL(METHYL)AMINO]METHYL}-3-{[3-(TRIFLUOROMETHYL)PHENYL]IMINO}INDOL-2-ONE
(Z)-1-((benzyl(methyl)amino)methyl)-3-((3-(trifluoromethyl)phenyl)imino)indolin-2-one
1-[(Benzyl-methyl-amino)-methyl]-3-(3-trifluoromethyl-phenylimino)-1,3-dihydro-indol-2-one
1-{[benzyl(methyl)amino]methyl}-3-{[3-(trifluoromethyl)phenyl]imino}-1,3-dihydro-2H-indol-2-one
1-{[methylbenzylamino]methyl}-3-{[3-(trifluoromethyl)phenyl]azamethylene}benzo[d]azolin-2-one
442659-76-9 [RN]
More...

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

A2802/0118437 [DBID]
AG-205/41005073 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 519.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 267.8±32.9 °C
    Index of Refraction: 1.587
    Molar Refractivity: 114.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.33
    ACD/LogD (pH 5.5): 5.10
    ACD/BCF (pH 5.5): 3555.50
    ACD/KOC (pH 5.5): 9261.16
    ACD/LogD (pH 7.4): 5.51
    ACD/BCF (pH 7.4): 8971.32
    ACD/KOC (pH 7.4): 23367.94
    Polar Surface Area: 36 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 40.9±7.0 dyne/cm
    Molar Volume: 341.4±7.0 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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.09E-011  (Modified Grain method)
    Subcooled liquid VP: 8.97E-009 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):  0.7237
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10011 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.458E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -7.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1585
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4635  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8847  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3527
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8900
 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):  1.2E-006 Pa (8.97E-009 mm Hg)
  Log Koa (Koawin est  ): 11.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51 
       Octanol/air (Koa) model:  0.043 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.775 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.7351 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.953 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.638E+006
      Log Koc:  6.421 

 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 = 2.438 (BCF = 274.3)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.171E+005  hours   (2.988E+004 days)
    Half-Life from Model Lake : 7.823E+006  hours   (3.26E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.0286          3.9          1000       
   Water     5.76            4.32e+003    1000       
   Soil      91.2            8.64e+003    1000       
   Sediment  3.05            3.89e+004    0          
     Persistence Time: 5.14e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement