ChemSpider 2D Image | 2-{[4-(4-Ethyl-1-piperazinyl)phenyl]amino}-2-oxoethyl 2,2-dichloro-1-methylcyclopropanecarboxylate | C19H25Cl2N3O3

2-{[4-(4-Ethyl-1-piperazinyl)phenyl]amino}-2-oxoethyl 2,2-dichloro-1-methylcyclopropanecarboxylate

  • Molecular FormulaC19H25Cl2N3O3
  • Average mass414.326 Da
  • Monoisotopic mass413.127289 Da
  • ChemSpider ID11800995

More details:

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

2,2-Dichloro-1-méthylcyclopropanecarboxylate de 2-{[4-(4-éthyl-1-pipérazinyl)phényl]amino}-2-oxoéthyle [French] [ACD/IUPAC Name]
2-{[4-(4-Ethyl-1-piperazinyl)phenyl]amino}-2-oxoethyl 2,2-dichloro-1-methylcyclopropanecarboxylate [ACD/IUPAC Name]
2-{[4-(4-Ethyl-1-piperazinyl)phenyl]amino}-2-oxoethyl-2,2-dichlor-1-methylcyclopropancarboxylat [German] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 2,2-dichloro-1-methyl-, 2-[[4-(4-ethyl-1-piperazinyl)phenyl]amino]-2-oxoethyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 592.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 311.8±30.1 °C
Index of Refraction: 1.602
Molar Refractivity: 105.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.55
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 31.18
ACD/KOC (pH 7.4): 303.13
Polar Surface Area: 62 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 56.3±5.0 dyne/cm
Molar Volume: 308.8±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-011  (Modified Grain method)
    Subcooled liquid VP: 9.24E-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):  6.257
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.256 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.16E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.413E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -14.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0665
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0893  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6002  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1488
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4964
 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):  1.23E-006 Pa (9.24E-009 mm Hg)
  Log Koa (Koawin est  ): 17.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44 
       Octanol/air (Koa) model:  8.26E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.5489 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.656 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    :  7651
      Log Koc:  3.884 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.951E-002  L/mol-sec
  Kb Half-Life at pH 8:     271.820  days   
  Kb Half-Life at pH 7:       7.442  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.005 (BCF = 0.9881)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  8.16E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.461E+013  hours   (6.085E+011 days)
    Half-Life from Model Lake : 1.593E+014  hours   (6.639E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       2.36e-008       1.31         1000       
   Water     6.53            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  0.209           3.89e+004    0          
     Persistence Time: 6.64e+003 hr

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