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Search term: MF = 'C_{17}H_{16}Cl_{2}N_{2}O_{5}'

ChemSpider 2D Image | 2-[(3,5-Dichloro-2-pyridinyl)amino]-2-oxoethyl (2-ethoxyphenoxy)acetate | C17H16Cl2N2O5

2-[(3,5-Dichloro-2-pyridinyl)amino]-2-oxoethyl (2-ethoxyphenoxy)acetate

  • Molecular FormulaC17H16Cl2N2O5
  • Average mass399.225 Da
  • Monoisotopic mass398.043640 Da
  • ChemSpider ID1583424

More details:






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

(2-Éthoxyphénoxy)acétate de 2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
2-[(3,5-Dichlor-2-pyridinyl)amino]-2-oxoethyl-(2-ethoxyphenoxy)acetat [German] [ACD/IUPAC Name]
2-[(3,5-Dichloro-2-pyridinyl)amino]-2-oxoethyl (2-ethoxyphenoxy)acetate [ACD/IUPAC Name]
Acetic acid, 2-(2-ethoxyphenoxy)-, 2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl ester [ACD/Index Name]

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

MLS000053572 [DBID]
SMR000066410 [DBID]
ZINC02649216 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 561.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.1±30.1 °C
Index of Refraction: 1.596
Molar Refractivity: 97.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 289.41
ACD/KOC (pH 5.5): 2011.62
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 286.83
ACD/KOC (pH 7.4): 1993.65
Polar Surface Area: 87 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 285.0±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-011  (Modified Grain method)
    Subcooled liquid VP: 4.85E-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):  21.19
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  143.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.305E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -14.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6862
   Biowin2 (Non-Linear Model)     :   0.9497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6593  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5110  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5621
   Biowin6 (MITI Non-Linear Model):   0.1310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0584
 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):  6.47E-007 Pa (4.85E-009 mm Hg)
  Log Koa (Koawin est  ): 16.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64 
       Octanol/air (Koa) model:  1.13E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7573 E-12 cm3/molecule-sec
      Half-Life =     0.385 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1206
      Log Koc:  3.081 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.034E+001  L/mol-sec
  Kb Half-Life at pH 8:      18.625  hours  
  Kb Half-Life at pH 7:       7.760  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.252 (BCF = 17.86)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.499E+012  hours   (2.708E+011 days)
    Half-Life from Model Lake :  7.09E+013  hours   (2.954E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       1.4e-007        9.25         1000       
   Water     11.8            4.32e+003    1000       
   Soil      88.1            8.64e+003    1000       
   Sediment  0.113           3.89e+004    0          
     Persistence Time: 4.82e+003 hr




                    

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