ChemSpider 2D Image | 6-(1-Naphthylmethoxy)-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one | C29H24O6

6-(1-Naphthylmethoxy)-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one

  • Molecular FormulaC29H24O6
  • Average mass468.497 Da
  • Monoisotopic mass468.157288 Da
  • ChemSpider ID1676767

More details:

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

4H-1-Benzopyran-4-one, 6-(1-naphthalenylmethoxy)-2-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
6-(1-Naphthylmethoxy)-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
6-(1-Naphthylmethoxy)-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
6-(1-Naphtylméthoxy)-2-(3,4,5-triméthoxyphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
6-(naphthalen-1-ylmethoxy)-2-(3,4,5-trimethoxyphenyl)chromen-4-one
6-(naphthylmethoxy)-2-(3,4,5-trimethoxyphenyl)chromen-4-one
853741-42-1 [RN]

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

ZINC02888819 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 660.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 282.4±31.5 °C
Index of Refraction: 1.639
Molar Refractivity: 133.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.15
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 10361.20
ACD/KOC (pH 5.5): 26050.71
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 10361.20
ACD/KOC (pH 7.4): 26050.71
Polar Surface Area: 63 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 370.1±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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-013  (Modified Grain method)
    Subcooled liquid VP: 4.16E-011 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):  0.008827
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2193e-005 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 :   3.49E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.054E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -12.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1909
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8507  (months      )
   Biowin4 (Primary Survey Model) :   3.5352  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4626
   Biowin6 (MITI Non-Linear Model):   0.1044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1305
 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):  5.55E-009 Pa (4.16E-011 mm Hg)
  Log Koa (Koawin est  ): 18.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  541 
       Octanol/air (Koa) model:  1.64E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 292.2740 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.349 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.529E+007
      Log Koc:  7.185 

 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 = 3.068 (BCF = 1168)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.631E+011  hours   (1.513E+010 days)
    Half-Life from Model Lake : 3.961E+012  hours   (1.651E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       0.000341        0.658        1000       
   Water     2.47            1.44e+003    1000       
   Soil      50.1            2.88e+003    1000       
   Sediment  47.4            1.3e+004     0          
     Persistence Time: 5.11e+003 hr

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