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ChemSpider 2D Image | 2-[(3,5-Dichloro-2-pyridinyl)amino]-2-oxoethyl 3-(4-methoxyphenoxy)propanoate | C17H16Cl2N2O5

2-[(3,5-Dichloro-2-pyridinyl)amino]-2-oxoethyl 3-(4-methoxyphenoxy)propanoate

  • Molecular FormulaC17H16Cl2N2O5
  • Average mass399.225 Da
  • Monoisotopic mass398.043640 Da
  • ChemSpider ID1774860

More details:

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

2-[(3,5-Dichlor-2-pyridinyl)amino]-2-oxoethyl-3-(4-methoxyphenoxy)propanoat [German] [ACD/IUPAC Name]
2-[(3,5-Dichloro-2-pyridinyl)amino]-2-oxoethyl 3-(4-methoxyphenoxy)propanoate [ACD/IUPAC Name]
3-(4-Méthoxyphénoxy)propanoate de 2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
Propanoic acid, 3-(4-methoxyphenoxy)-, 2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl ester [ACD/Index Name]

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

ZINC03259185 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 599.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 316.3±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: 4.11
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 389.10
ACD/KOC (pH 5.5): 2486.32
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 386.17
ACD/KOC (pH 7.4): 2467.64
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) =  3.05

 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):  7.669
       log Kow used: 3.05 (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 :   2.54E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.295E-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:  -14.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.034
      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  ): 18.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64 
       Octanol/air (Koa) model:  2.65E+005 
   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 =  28.6685 E-12 cm3/molecule-sec
      Half-Life =     0.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.477 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    :  1182
      Log Koc:  3.072 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.918E-001  L/mol-sec
  Kb Half-Life at pH 8:      41.829  days   
  Kb Half-Life at pH 7:       1.145  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.650 (BCF = 44.64)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.606E+013  hours   (1.919E+012 days)
    Half-Life from Model Lake : 5.024E+014  hours   (2.093E+013 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       1.43e-008       8.95         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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