ChemSpider 2D Image | 3-[(4,7-Dichloro-2-benzoxazolylmethyl)amino]-5-ethyl-6-methylpyridin-2(1H)-one | C16H15Cl2N3O2

3-[(4,7-Dichloro-2-benzoxazolylmethyl)amino]-5-ethyl-6-methylpyridin-2(1H)-one

  • Molecular FormulaC16H15Cl2N3O2
  • Average mass352.215 Da
  • Monoisotopic mass351.054138 Da
  • ChemSpider ID58523

More details:

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

135525-78-9 [RN]
2(1H)-Pyridinone, 3-[[(4,7-dichloro-2-benzoxazolyl)methyl]amino]-5-ethyl-6-methyl- [ACD/Index Name]
3-[(4,7-Dichloro-2-benzoxazolylmethyl)amino]-5-ethyl-6-methylpyridin-2(1H)-one
3-{[(4,7-Dichlor-1,3-benzoxazol-2-yl)methyl]amino}-5-ethyl-6-methyl-2(1H)-pyridinon [German] [ACD/IUPAC Name]
3-{[(4,7-Dichloro-1,3-benzoxazol-2-yl)methyl]amino}-5-ethyl-6-methyl-2(1H)-pyridinone [ACD/IUPAC Name]
3-{[(4,7-Dichloro-1,3-benzoxazol-2-yl)méthyl]amino}-5-éthyl-6-méthyl-2(1H)-pyridinone [French] [ACD/IUPAC Name]
3-{[(4,7-Dichloro-1,3-benzoxazol-2-yl)methyl]amino}-5-ethyl-6-methylpyridin-2(1H)-one
2(1H)-Pyridinone, 3-(((4,7-dichloro-2-benzoxazolyl)methyl)amino)-5-ethyl-6-methyl-
3-(((4,7-Dichloro-1,3-benzoxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one
3-(((4,7-Dichlorobenzo[d]oxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4660N666EZ [DBID]
L-697661 [DBID]
AIDS002756 [DBID]
AIDS-002756 [DBID]
L 697661 [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: 558.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 291.6±30.1 °C
Index of Refraction: 1.650
Molar Refractivity: 90.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 114.79
ACD/KOC (pH 5.5): 1037.61
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 114.86
ACD/KOC (pH 7.4): 1038.18
Polar Surface Area: 67 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 60.0±5.0 dyne/cm
Molar Volume: 248.1±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.18E-011  (Modified Grain method)
    Subcooled liquid VP: 9.06E-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):  6.202
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1570.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.365E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -13.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5790
   Biowin2 (Non-Linear Model)     :   0.0977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9778  (months      )
   Biowin4 (Primary Survey Model) :   3.2576  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1463
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7639
 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):  1.21E-006 Pa (9.06E-009 mm Hg)
  Log Koa (Koawin est  ): 16.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48 
       Octanol/air (Koa) model:  9.64E+003 
   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 = 117.5498 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.092 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   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    :  1.92E+005
      Log Koc:  5.283 

 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 = 1.992 (BCF = 98.26)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.578E+011  hours   (2.324E+010 days)
    Half-Life from Model Lake : 6.085E+012  hours   (2.535E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       1.37e-006       0.588        1000       
   Water     9.2             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.792           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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