ChemSpider 2D Image | 2-Chloro-3-[(3-oxo-2-butanyl)oxy]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one | C17H17ClO4

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

  • Molecular FormulaC17H17ClO4
  • Average mass320.767 Da
  • Monoisotopic mass320.081543 Da
  • ChemSpider ID2162698

More details:

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

2-Chlor-3-[(3-oxo-2-butanyl)oxy]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
2-Chloro-3-[(3-oxo-2-butanyl)oxy]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
2-Chloro-3-[(3-oxo-2-butanyl)oxy]-7,8,9,10-tétrahydro-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-6-one, 2-chloro-7,8,9,10-tetrahydro-3-(1-methyl-2-oxopropoxy)- [ACD/Index Name]
2-chloro-3-(1-methyl-2-oxopropoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one
2-chloro-3-(1-methyl-2-oxopropoxy)-7,8,9,10-tetrahydrobenzo[2,1-c]chromen-6-one
2-Chloro-3-(1-methyl-2-oxo-propoxy)-7,8,9,10-tetrahydro-benzo[c]chromen-6-one
2-chloro-3-(3-oxobutan-2-yloxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
307550-29-4 [RN]
MFCD02081221

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 502.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 200.5±29.1 °C
    Index of Refraction: 1.586
    Molar Refractivity: 81.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 3.72
    ACD/BCF (pH 5.5): 398.59
    ACD/KOC (pH 5.5): 2529.65
    ACD/LogD (pH 7.4): 3.72
    ACD/BCF (pH 7.4): 398.59
    ACD/KOC (pH 7.4): 2529.65
    Polar Surface Area: 53 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 50.7±5.0 dyne/cm
    Molar Volume: 242.9±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-008  (Modified Grain method)
    Subcooled liquid VP: 7.85E-007 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):  6.282
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.686E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -6.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7253
   Biowin2 (Non-Linear Model)     :   0.9099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3433  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5035  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4662
   Biowin6 (MITI Non-Linear Model):   0.2269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6041
 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):  0.000105 Pa (7.85E-007 mm Hg)
  Log Koa (Koawin est  ): 10.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0287 
       Octanol/air (Koa) model:  0.00838 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.509 
       Mackay model           :  0.696 
       Octanol/air (Koa) model:  0.401 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.7194 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.982 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): 0.602 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  650.4
      Log Koc:  2.813 

 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 = 2.157 (BCF = 143.6)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.85E+005  hours   (1.187E+004 days)
    Half-Life from Model Lake : 3.109E+006  hours   (1.295E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.00113         0.0255       1000       
   Water     17.6            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  2.1             8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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