ChemSpider 2D Image | MFCD02185507 | C20H17ClO4

MFCD02185507

  • Molecular FormulaC20H17ClO4
  • Average mass356.800 Da
  • Monoisotopic mass356.081543 Da
  • ChemSpider ID848133

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

8-Chlor-7-[(4-methoxybenzyl)oxy]-2,3-dihydrocyclopenta[c]chromen-4(1H)-on [German] [ACD/IUPAC Name]
8-CHLORO-7-((4-METHOXYBENZYL)OXY)-2,3-DIHYDROCYCLOPENTA(C)CHROMEN-4(1H)-ONE
8-Chloro-7-[(4-methoxybenzyl)oxy]-2,3-dihydrocyclopenta[c]chromen-4(1H)-one [ACD/IUPAC Name]
8-Chloro-7-[(4-méthoxybenzyl)oxy]-2,3-dihydrocyclopenta[c]chromén-4(1H)-one [French] [ACD/IUPAC Name]
Benzo[b]cyclopenta[d]pyran-4(1H)-one, 8-chloro-2,3-dihydro-7-[(4-methoxyphenyl)methoxy]- [ACD/Index Name]
MFCD02185507
374764-89-3 [RN]
8-Chloro-7-(4-methoxy-benzyloxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
8-chloro-7-[(4-methoxyphenyl)methoxy]-1,2,3-trihydrocyclopenta[2,1-c]chromen-4-one
8-chloro-7-[(4-methoxyphenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00622159 [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: 556.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 216.9±29.1 °C
    Index of Refraction: 1.639
    Molar Refractivity: 94.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.20
    ACD/LogD (pH 5.5): 5.11
    ACD/BCF (pH 5.5): 4476.06
    ACD/KOC (pH 5.5): 14285.79
    ACD/LogD (pH 7.4): 5.11
    ACD/BCF (pH 7.4): 4476.06
    ACD/KOC (pH 7.4): 14285.79
    Polar Surface Area: 45 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 56.6±5.0 dyne/cm
    Molar Volume: 261.4±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.85E-010  (Modified Grain method)
    Subcooled liquid VP: 6.03E-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):  0.2217
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028225 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.662E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -7.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8333
   Biowin2 (Non-Linear Model)     :   0.9890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2280  (months      )
   Biowin4 (Primary Survey Model) :   3.5508  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4442
   Biowin6 (MITI Non-Linear Model):   0.1712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0578
 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):  8.04E-006 Pa (6.03E-008 mm Hg)
  Log Koa (Koawin est  ): 12.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.373 
       Octanol/air (Koa) model:  0.415 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.1884 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.849 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): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.054E+004
      Log Koc:  4.313 

 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 = 3.272 (BCF = 1870)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.292E+005  hours   (2.205E+004 days)
    Half-Life from Model Lake : 5.773E+006  hours   (2.405E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.000514        0.0254       1000       
   Water     7.83            1.44e+003    1000       
   Soil      58.5            2.88e+003    1000       
   Sediment  33.7            1.3e+004     0          
     Persistence Time: 2.37e+003 hr

    Click to predict properties on the Chemicalize site


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