ChemSpider 2D Image | 3-Benzyl-7-(3,3-dimethyl-2-oxobutoxy)-4,8-dimethyl-2H-chromen-2-one | C24H26O4

3-Benzyl-7-(3,3-dimethyl-2-oxobutoxy)-4,8-dimethyl-2H-chromen-2-one

  • Molecular FormulaC24H26O4
  • Average mass378.461 Da
  • Monoisotopic mass378.183105 Da
  • ChemSpider ID1127701

More details:

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

2H-1-Benzopyran-2-one, 7-(3,3-dimethyl-2-oxobutoxy)-4,8-dimethyl-3-(phenylmethyl)- [ACD/Index Name]
3-Benzyl-7-(3,3-dimethyl-2-oxobutoxy)-4,8-dimethyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-Benzyl-7-(3,3-dimethyl-2-oxobutoxy)-4,8-dimethyl-2H-chromen-2-one [ACD/IUPAC Name]
3-Benzyl-7-(3,3-diméthyl-2-oxobutoxy)-4,8-diméthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-Benzyl-7-(3,3-dimethyl-2-oxo-butoxy)-4,8-dimethyl-chromen-2-one
3-BENZYL-7-(3,3-DIMETHYL-2-OXOBUTOXY)-4,8-DIMETHYLCHROMEN-2-ONE
405918-40-3 [RN]
7-(3,3-dimethyl-2-oxobutoxy)-4,8-dimethyl-3-benzylchromen-2-one
MFCD02220956

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

BIM-0031187.P001 [DBID]
CBMicro_031130 [DBID]
MixCom6_001434 [DBID]
ZINC01182268 [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: 536.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 232.2±30.2 °C
    Index of Refraction: 1.567
    Molar Refractivity: 108.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.16
    ACD/LogD (pH 5.5): 5.27
    ACD/BCF (pH 5.5): 5952.50
    ACD/KOC (pH 5.5): 17519.50
    ACD/LogD (pH 7.4): 5.27
    ACD/BCF (pH 7.4): 5952.50
    ACD/KOC (pH 7.4): 17519.50
    Polar Surface Area: 53 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 331.4±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-010  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  0.7517
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1899 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 :   7.90E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.583E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -5.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3998
   Biowin2 (Non-Linear Model)     :   0.1801
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2069  (months      )
   Biowin4 (Primary Survey Model) :   3.2816  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1660
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8751
 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):  3.17E-006 Pa (2.38E-008 mm Hg)
  Log Koa (Koawin est  ): 9.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  0.00182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 331.3506 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.242 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    60.547501 E-17 cm3/molecule-sec
      Half-Life =     0.019 Days (at 7E11 mol/cm3)
      Half-Life =     27.255 Min
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3924
      Log Koc:  3.594 

 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 = 2.675 (BCF = 472.7)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  7.9E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.442E+004  hours   (600.8 days)
    Half-Life from Model Lake : 1.575E+005  hours   (6561 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.00765         0.286        1000       
   Water     12.3            1.44e+003    1000       
   Soil      78.5            2.88e+003    1000       
   Sediment  9.17            1.3e+004     0          
     Persistence Time: 1.77e+003 hr

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