ChemSpider 2D Image | 1-[(3,4-Dichlorobenzyl)oxy]-3-methyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one | C21H18Cl2O3

1-[(3,4-Dichlorobenzyl)oxy]-3-methyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one

  • Molecular FormulaC21H18Cl2O3
  • Average mass389.272 Da
  • Monoisotopic mass388.063293 Da
  • ChemSpider ID1289581

More details:

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

1-[(3,4-Dichlorbenzyl)oxy]-3-methyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
1-[(3,4-Dichlorobenzyl)oxy]-3-methyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
1-[(3,4-Dichlorobenzyl)oxy]-3-méthyl-7,8,9,10-tétrahydro-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-6-one, 1-[(3,4-dichlorophenyl)methoxy]-7,8,9,10-tetrahydro-3-methyl- [ACD/Index Name]
1-(3,4-Dichloro-benzyloxy)-3-methyl-7,8,9,10-tetrahydro-benzo[c]chromen-6-one
1-[(3,4-dichlorophenyl)methoxy]-3-methyl-7,8,9,10-tetrahydrobenzo[2,1-c]chromen-6-one
1-[(3,4-dichlorophenyl)methoxy]-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
3-[(3,4-dichlorophenyl)methoxy]-5-methyl-8-oxatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraen-9-one
405908-51-2 [RN]
MFCD02338532

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

ZINC01808407 [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: 577.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.4±3.0 kJ/mol
    Flash Point: 218.0±29.1 °C
    Index of Refraction: 1.640
    Molar Refractivity: 101.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.64
    ACD/LogD (pH 5.5): 6.77
    ACD/BCF (pH 5.5): 81840.57
    ACD/KOC (pH 5.5): 114362.29
    ACD/LogD (pH 7.4): 6.77
    ACD/BCF (pH 7.4): 81840.57
    ACD/KOC (pH 7.4): 114362.29
    Polar Surface Area: 36 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 56.4±5.0 dyne/cm
    Molar Volume: 282.4±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-010  (Modified Grain method)
    Subcooled liquid VP: 2.69E-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):  0.1694
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.097345 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.194E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -3.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0242
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0572  (months      )
   Biowin4 (Primary Survey Model) :   3.1746  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0278
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0542
 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):  3.59E-006 Pa (2.69E-008 mm Hg)
  Log Koa (Koawin est  ): 8.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.836 
       Octanol/air (Koa) model:  0.000228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.0179 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 471.1010 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.347 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   436.995026 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      3.776 Min
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.068E+004
      Log Koc:  4.316 

 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 = 3.198 (BCF = 1578)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      384.5  hours   (16.02 days)
    Half-Life from Model Lake :       4360  hours   (181.7 days)

 Removal In Wastewater Treatment:
    Total removal:              79.53  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.81  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00123         0.0564       1000       
   Water     8.47            1.44e+003    1000       
   Soil      62.1            2.88e+003    1000       
   Sediment  29.5            1.3e+004     0          
     Persistence Time: 2.23e+003 hr

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