ChemSpider 2D Image | 2-(6-Chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(4-pyridinylmethyl)acetamide | C19H17ClN2O4

2-(6-Chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(4-pyridinylmethyl)acetamide

  • Molecular FormulaC19H17ClN2O4
  • Average mass372.802 Da
  • Monoisotopic mass372.087677 Da
  • ChemSpider ID4085931

More details:






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

2-(6-Chlor-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(4-pyridinylmethyl)acetamid [German] [ACD/IUPAC Name]
2-(6-Chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(4-pyridinylmethyl)acetamide [ACD/IUPAC Name]
2-(6-Chloro-7-méthoxy-4-méthyl-2-oxo-2H-chromén-3-yl)-N-(4-pyridinylméthyl)acétamide [French] [ACD/IUPAC Name]
2H-1-Benzopyran-3-acetamide, 6-chloro-7-methoxy-4-methyl-2-oxo-N-(4-pyridinylmethyl)- [ACD/Index Name]
2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(pyridin-4-ylmethyl)acetamide
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-4-ylmethyl)acetamide
900892-79-7 [RN]
C19H17ClN2O4

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

ZINC05246029 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 651.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.9±3.0 kJ/mol
Flash Point: 347.5±31.5 °C
Index of Refraction: 1.595
Molar Refractivity: 96.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 135.63
ACD/KOC (pH 5.5): 1055.26
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 193.61
ACD/KOC (pH 7.4): 1506.31
Polar Surface Area: 78 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 283.0±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-012  (Modified Grain method)
    Subcooled liquid VP: 4.25E-010 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):  931.6
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  581.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.057E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -14.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7493
   Biowin2 (Non-Linear Model)     :   0.9561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9824  (months      )
   Biowin4 (Primary Survey Model) :   3.6373  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2852
   Biowin6 (MITI Non-Linear Model):   0.0393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1438
 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):  5.67E-008 Pa (4.25E-010 mm Hg)
  Log Koa (Koawin est  ): 17.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  52.9 
       Octanol/air (Koa) model:  4.75E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.5027 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.272 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.384E+004
      Log Koc:  4.377 

 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 = 1.089 (BCF = 12.27)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.282E+013  hours   (1.784E+012 days)
    Half-Life from Model Lake : 4.671E+014  hours   (1.946E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       5.62e-007       0.29         1000       
   Water     17.1            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 2.21e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement