ChemSpider 2D Image | 2-[(6-Chloro-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]-N,N-dimethylacetamide | C19H16ClNO4

2-[(6-Chloro-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]-N,N-dimethylacetamide

  • Molecular FormulaC19H16ClNO4
  • Average mass357.788 Da
  • Monoisotopic mass357.076782 Da
  • ChemSpider ID3414626

More details:

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

2-[(6-Chlor-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]-N,N-dimethylacetamid [German] [ACD/IUPAC Name]
2-[(6-Chloro-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]-N,N-dimethylacetamide [ACD/IUPAC Name]
2-[(6-Chloro-2-oxo-4-phényl-2H-chromén-7-yl)oxy]-N,N-diméthylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(6-chloro-2-oxo-4-phenyl-2H-1-benzopyran-7-yl)oxy]-N,N-dimethyl- [ACD/Index Name]
2-(6-CHLORO-2-OXO-4-PHENYLCHROMEN-7-YL)OXY-N,N-DIMETHYLACETAMIDE
2-(6-chloro-2-oxo-4-phenylchromen-7-yloxy)-N,N-dimethylacetamide
314743-06-1 [RN]

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

ZINC00639038 [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: 563.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 294.7±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 93.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 385.08
ACD/KOC (pH 5.5): 2467.97
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 385.08
ACD/KOC (pH 7.4): 2467.98
Polar Surface Area: 56 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 269.1±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-010  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  137.2
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.466E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -11.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0391
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2518  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6826  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4334
   Biowin6 (MITI Non-Linear Model):   0.1161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4407
 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):  1.6E-006 Pa (1.2E-008 mm Hg)
  Log Koa (Koawin est  ): 13.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87 
       Octanol/air (Koa) model:  6.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.7242 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.186 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9270
      Log Koc:  3.967 

 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 = 0.750 (BCF = 5.617)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.566E+010  hours   (6.527E+008 days)
    Half-Life from Model Lake : 1.709E+011  hours   (7.12E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       7.64e-005       0.873        1000       
   Water     25.3            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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