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Search term: MF = 'C_{19}H_{19}Cl_{2}NO_{5}'
ChemSpider 2D Image | Ethyl 1-[5-(3,5-dichlorophenoxy)-2-furoyl]-4-piperidinecarboxylate | C19H19Cl2NO5

Ethyl 1-[5-(3,5-dichlorophenoxy)-2-furoyl]-4-piperidinecarboxylate

  • Molecular FormulaC19H19Cl2NO5
  • Average mass412.264 Da
  • Monoisotopic mass411.064026 Da
  • ChemSpider ID2091594

More details:

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

1-[5-(3,5-Dichlorophénoxy)-2-furoyl]-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[[5-(3,5-dichlorophenoxy)-2-furanyl]carbonyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-[5-(3,5-dichlorophenoxy)-2-furoyl]-4-piperidinecarboxylate [ACD/IUPAC Name]
ethyl 1-{[5-(3,5-dichlorophenoxy)-2-furyl]carbonyl}-4-piperidinecarboxylate
Ethyl-1-[5-(3,5-dichlorphenoxy)-2-furoyl]-4-piperidincarboxylat [German] [ACD/IUPAC Name]
ethyl 1-{[5-(3,5-dichlorophenoxy)furan-2-yl]carbonyl}piperidine-4-carboxylate

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

ZINC01033417 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 528.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.1±30.1 °C
Index of Refraction: 1.570
Molar Refractivity: 100.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2056.93
ACD/KOC (pH 5.5): 8188.39
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2056.93
ACD/KOC (pH 7.4): 8188.39
Polar Surface Area: 69 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 305.9±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-010  (Modified Grain method)
    Subcooled liquid VP: 4.81E-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):  0.3583
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6976 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.327E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -10.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7027
   Biowin2 (Non-Linear Model)     :   0.8950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9028  (months      )
   Biowin4 (Primary Survey Model) :   3.4338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3458
   Biowin6 (MITI Non-Linear Model):   0.0358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1578
 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):  6.41E-006 Pa (4.81E-008 mm Hg)
  Log Koa (Koawin est  ): 15.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.468 
       Octanol/air (Koa) model:  466 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.7161 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.497 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.295E+004
      Log Koc:  4.112 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.776 (BCF = 597.6)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.851E+009  hours   (1.188E+008 days)
    Half-Life from Model Lake :  3.11E+010  hours   (1.296E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       4.82e-005       3            1000       
   Water     7.66            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  7.74            1.3e+004     0          
     Persistence Time: 3.1e+003 hr

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