ChemSpider 2D Image | 2,2,2-Trichloro-1-(3-{[1-ethoxy-2-(4-nitrophenyl)-2-oxoethyl]amino}phenyl)ethanone | C18H15Cl3N2O5

2,2,2-Trichloro-1-(3-{[1-ethoxy-2-(4-nitrophenyl)-2-oxoethyl]amino}phenyl)ethanone

  • Molecular FormulaC18H15Cl3N2O5
  • Average mass445.681 Da
  • Monoisotopic mass444.004669 Da
  • ChemSpider ID185622

More details:

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

2,2,2-Trichlor-1-(3-{[1-ethoxy-2-(4-nitrophenyl)-2-oxoethyl]amino}phenyl)ethanon [German] [ACD/IUPAC Name]
2,2,2-Trichloro-1-(3-{[1-ethoxy-2-(4-nitrophenyl)-2-oxoethyl]amino}phenyl)ethanone [ACD/IUPAC Name]
2,2,2-Trichloro-1-(3-{[1-éthoxy-2-(4-nitrophényl)-2-oxoéthyl]amino}phényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2,2,2-trichloro-1-[3-[[1-ethoxy-2-(4-nitrophenyl)-2-oxoethyl]amino]phenyl]- [ACD/Index Name]
1-(3-((1-Ethoxy-2-(4-nitrophenyl)-2-oxoethyl)amino)phenyl)-2,2,2-trichloroethanone
2,2,2-Trichloro-1-(3-((1-ethoxy-2-(4-nitrophenyl)-2-oxoethyl)amino)phenyl)ethanone
27695-53-0 [RN]
33351-07-4 [RN]
Ethanone, 1-(3-((1-ethoxy-2-(4-nitrophenyl)-2-oxoethyl)amino)phenyl)-2,2,2-trichloro-

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

BRN 2792505 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 614.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 325.2±31.5 °C
Index of Refraction: 1.630
Molar Refractivity: 107.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1333.85
ACD/KOC (pH 5.5): 6005.51
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1333.85
ACD/KOC (pH 7.4): 6005.52
Polar Surface Area: 101 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 58.2±3.0 dyne/cm
Molar Volume: 302.1±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-010  (Modified Grain method)
    Subcooled liquid VP: 1.38E-008 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):  0.1426
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.66E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.935E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -12.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8552
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1244  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4785  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5863
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0579
 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):  1.84E-006 Pa (1.38E-008 mm Hg)
  Log Koa (Koawin est  ): 16.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63 
       Octanol/air (Koa) model:  1.49E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.8513 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.201 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  205
      Log Koc:  2.312 

 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 = 1.757 (BCF = 57.11)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  7.66E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.614E+011  hours   (6.723E+009 days)
    Half-Life from Model Lake :  1.76E+012  hours   (7.335E+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       1.17e-006       2.4          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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