ChemSpider 2D Image | 2-[(2-Chloro-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]-N,N-diethylacetamide | C19H22ClNO4

2-[(2-Chloro-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]-N,N-diethylacetamide

  • Molecular FormulaC19H22ClNO4
  • Average mass363.835 Da
  • Monoisotopic mass363.123749 Da
  • ChemSpider ID2183155

More details:

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

2-[(2-Chlor-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]-N,N-diethylacetamid [German] [ACD/IUPAC Name]
2-[(2-Chloro-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]-N,N-diethylacetamide [ACD/IUPAC Name]
2-[(2-Chloro-6-oxo-7,8,9,10-tétrahydro-6H-benzo[c]chromén-3-yl)oxy]-N,N-diéthylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(2-chloro-7,8,9,10-tetrahydro-6-oxo-6H-dibenzo[b,d]pyran-3-yl)oxy]-N,N-diethyl- [ACD/Index Name]
2-(2-chloro-6-oxo(7,8,9,10-tetrahydrobenzo[2,1-c]chromen-3-yloxy))-N,N-diethylacetamide
2-(2-Chloro-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yloxy)-N,N-diethyl-acetamide
2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N,N-diethylacetamide
431882-93-8 [RN]
MFCD02932413

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

BAS 03150343 [DBID]
ZINC04756097 [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: 565.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.9±3.0 kJ/mol
    Flash Point: 295.6±30.1 °C
    Index of Refraction: 1.589
    Molar Refractivity: 94.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.72
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 543.83
    ACD/KOC (pH 5.5): 3159.72
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 543.83
    ACD/KOC (pH 7.4): 3159.72
    Polar Surface Area: 56 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 52.5±5.0 dyne/cm
    Molar Volume: 281.0±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-010  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  4.984
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.787 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.863E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -9.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9081
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2164  (months      )
   Biowin4 (Primary Survey Model) :   3.6690  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5459
   Biowin6 (MITI Non-Linear Model):   0.2633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5363
 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):  2.73E-006 Pa (2.05E-008 mm Hg)
  Log Koa (Koawin est  ): 13.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1 
       Octanol/air (Koa) model:  3.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.4779 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.864 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6906
      Log Koc:  3.839 

 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 = 2.014 (BCF = 103.4)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.103E+008  hours   (8.763E+006 days)
    Half-Life from Model Lake : 2.294E+009  hours   (9.56E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.000517        0.0254       1000       
   Water     12.7            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  1.18            1.3e+004     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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