ChemSpider 2D Image | 4-[4-(Benzyloxy)-3-methoxyphenyl]-7,7-dimethyl-4,6,7,8-tetrahydro-2H-chromene-2,5(3H)-dione | C25H26O5

4-[4-(Benzyloxy)-3-methoxyphenyl]-7,7-dimethyl-4,6,7,8-tetrahydro-2H-chromene-2,5(3H)-dione

  • Molecular FormulaC25H26O5
  • Average mass406.471 Da
  • Monoisotopic mass406.178009 Da
  • ChemSpider ID4098990

More details:

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

2H-1-Benzopyran-2,5(3H)-dione, 4,6,7,8-tetrahydro-4-[3-methoxy-4-(phenylmethoxy)phenyl]-7,7-dimethyl- [ACD/Index Name]
4-[4-(Benzyloxy)-3-methoxyphenyl]-7,7-dimethyl-4,6,7,8-tetrahydro-2H-chromen-2,5(3H)-dion [German] [ACD/IUPAC Name]
4-[4-(Benzyloxy)-3-methoxyphenyl]-7,7-dimethyl-4,6,7,8-tetrahydro-2H-chromene-2,5(3H)-dione [ACD/IUPAC Name]
4-[4-(Benzyloxy)-3-méthoxyphényl]-7,7-diméthyl-4,6,7,8-tétrahydro-2H-chromène-2,5(3H)-dione [French] [ACD/IUPAC Name]
4-(4-Benzyloxy-3-methoxy-phenyl)-7,7-dimethyl-4,6,7,8-tetrahydro-3H-chromene-2,5-dione
4-[3-methoxy-4-(phenylmethoxy)phenyl]-7,7-dimethyl-3H-4,6,7,8-tetrahydrochromene-2,5-dione

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

A3493/0148114 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 573.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 304.4±18.1 °C
Index of Refraction: 1.598
Molar Refractivity: 112.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1310.05
ACD/KOC (pH 5.5): 5928.62
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1310.05
ACD/KOC (pH 7.4): 5928.62
Polar Surface Area: 62 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 51.1±5.0 dyne/cm
Molar Volume: 329.7±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.39E-012  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  1.972
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0058231 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.276E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -9.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9977
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0374  (months      )
   Biowin4 (Primary Survey Model) :   3.4052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4831
   Biowin6 (MITI Non-Linear Model):   0.2654
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5949
 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):  2.08E-007 Pa (1.56E-009 mm Hg)
  Log Koa (Koawin est  ): 12.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.4 
       Octanol/air (Koa) model:  2.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.6028 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.809 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.731E+004
      Log Koc:  4.238 

 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 = 2.141 (BCF = 138.4)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.368E+007  hours   (3.903E+006 days)
    Half-Life from Model Lake : 1.022E+009  hours   (4.258E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.0169          0.898        1000       
   Water     12.2            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  1.7             1.3e+004     0          
     Persistence Time: 1.92e+003 hr

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