ChemSpider 2D Image | 3-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-isopropoxy-2-propyl-4H-chromen-4-one | C26H30O5

3-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-isopropoxy-2-propyl-4H-chromen-4-one

  • Molecular FormulaC26H30O5
  • Average mass422.513 Da
  • Monoisotopic mass422.209320 Da
  • ChemSpider ID1363283

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

3-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-isopropoxy-2-propyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-isopropoxy-2-propyl-4H-chromen-4-one [ACD/IUPAC Name]
3-(3,4-Dihydro-2H-1,5-benzodioxépin-7-yl)-6-éthyl-7-isopropoxy-2-propyl-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-(1-methylethoxy)-2-propyl- [ACD/Index Name]
180077-40-1 [RN]
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-propan-2-yloxy-2-propylchromen-4-one
AC1LVYRS
AGN-PC-0K8IXS
MCULE-4829356764
MolPort-002-508-305
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02029167 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 564.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 242.2±30.2 °C
    Index of Refraction: 1.560
    Molar Refractivity: 119.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.16
    ACD/LogD (pH 5.5): 5.75
    ACD/BCF (pH 5.5): 13830.92
    ACD/KOC (pH 5.5): 32033.84
    ACD/LogD (pH 7.4): 5.75
    ACD/BCF (pH 7.4): 13830.92
    ACD/KOC (pH 7.4): 32033.84
    Polar Surface Area: 54 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 41.6±3.0 dyne/cm
    Molar Volume: 368.2±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) =  6.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-011  (Modified Grain method)
    Subcooled liquid VP: 6.72E-009 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):  0.01079
       log Kow used: 6.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.571E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.22  (KowWin est)
  Log Kaw used:  -7.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1770
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0345  (months      )
   Biowin4 (Primary Survey Model) :   3.2821  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0546
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0397
 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):  8.96E-007 Pa (6.72E-009 mm Hg)
  Log Koa (Koawin est  ): 13.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35 
       Octanol/air (Koa) model:  5.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 468.0325 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.454 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    30.874998 E-17 cm3/molecule-sec
      Half-Life =     0.037 Days (at 7E11 mol/cm3)
      Half-Life =     53.449 Min
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2117
      Log Koc:  3.326 

 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 = 3.250 (BCF = 1780)
       log Kow used: 6.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.957E+005  hours   (2.899E+004 days)
    Half-Life from Model Lake : 7.589E+006  hours   (3.162E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.90  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.12  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       0.00393         0.339        1000       
   Water     2.43            1.44e+003    1000       
   Soil      34.6            2.88e+003    1000       
   Sediment  63              1.3e+004     0          
     Persistence Time: 4.06e+003 hr

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