ChemSpider 2D Image | 1-{[4-Nitro-2-(trifluoromethyl)phenyl]amino}-1-oxo-2-propanyl 3-methyl-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylate | C24H22F3N3O5

1-{[4-Nitro-2-(trifluoromethyl)phenyl]amino}-1-oxo-2-propanyl 3-methyl-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylate

  • Molecular FormulaC24H22F3N3O5
  • Average mass489.444 Da
  • Monoisotopic mass489.151154 Da
  • ChemSpider ID17422436

More details:

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

1-{[4-Nitro-2-(trifluormethyl)phenyl]amino}-1-oxo-2-propanyl-3-methyl-2,3,4,9-tetrahydro-1H-carbazol-6-carboxylat [German] [ACD/IUPAC Name]
1-{[4-Nitro-2-(trifluoromethyl)phenyl]amino}-1-oxo-2-propanyl 3-methyl-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylate [ACD/IUPAC Name]
1H-Carbazole-6-carboxylic acid, 2,3,4,9-tetrahydro-3-methyl-, 1-methyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]amino]-2-oxoethyl ester [ACD/Index Name]
3-Méthyl-2,3,4,9-tétrahydro-1H-carbazole-6-carboxylate de 1-{[4-nitro-2-(trifluorométhyl)phényl]amino}-1-oxo-2-propanyle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 679.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.7±3.0 kJ/mol
Flash Point: 364.6±31.5 °C
Index of Refraction: 1.621
Molar Refractivity: 121.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.67
ACD/LogD (pH 5.5): 6.16
ACD/BCF (pH 5.5): 28377.86
ACD/KOC (pH 5.5): 53583.03
ACD/LogD (pH 7.4): 6.16
ACD/BCF (pH 7.4): 28370.78
ACD/KOC (pH 7.4): 53569.68
Polar Surface Area: 117 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 346.3±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-013  (Modified Grain method)
    Subcooled liquid VP: 4.96E-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):  0.04592
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53597 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.753E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -13.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2272
   Biowin2 (Non-Linear Model)     :   0.0142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5454  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2365  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3108
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7492
 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):  6.61E-009 Pa (4.96E-011 mm Hg)
  Log Koa (Koawin est  ): 17.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  454 
       Octanol/air (Koa) model:  9.73E+004 
   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 = 135.4093 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.948 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.032501 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     47.106 Min
   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    :  1.414E+005
      Log Koc:  5.151 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.469E-003  L/mol-sec
  Kb Half-Life at pH 8:      14.952  years  
  Kb Half-Life at pH 7:     149.517  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.790 (BCF = 616.3)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.198E+011  hours   (2.582E+010 days)
    Half-Life from Model Lake : 6.761E+012  hours   (2.817E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.000105        0.555        1000       
   Water     3.58            4.32e+003    1000       
   Soil      90.5            8.64e+003    1000       
   Sediment  5.87            3.89e+004    0          
     Persistence Time: 8.49e+003 hr

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