ChemSpider 2D Image | 3-Hexyl-7-[(3-methoxybenzyl)oxy]-4,8-dimethyl-2H-chromen-2-one | C25H30O4

3-Hexyl-7-[(3-methoxybenzyl)oxy]-4,8-dimethyl-2H-chromen-2-one

  • Molecular FormulaC25H30O4
  • Average mass394.503 Da
  • Monoisotopic mass394.214417 Da
  • ChemSpider ID1397107

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

2H-1-Benzopyran-2-one, 3-hexyl-7-[(3-methoxyphenyl)methoxy]-4,8-dimethyl- [ACD/Index Name]
3-Hexyl-7-[(3-methoxybenzyl)oxy]-4,8-dimethyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-Hexyl-7-[(3-methoxybenzyl)oxy]-4,8-dimethyl-2H-chromen-2-one [ACD/IUPAC Name]
3-Hexyl-7-[(3-méthoxybenzyl)oxy]-4,8-diméthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
374766-62-8 [RN]
3-Hexyl-7-(3-methoxy-benzyloxy)-4,8-dimethyl-chromen-2-one
3-hexyl-7-[(3-methoxyphenyl)methoxy]-4,8-dimethylchromen-2-one
AC1LXFNT
AGN-PC-0K91QX
AKOS016360805
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02119397 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 543.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 233.7±30.2 °C
Index of Refraction: 1.549
Molar Refractivity: 115.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.65
ACD/LogD (pH 5.5): 7.22
ACD/BCF (pH 5.5): 179911.23
ACD/KOC (pH 5.5): 200977.44
ACD/LogD (pH 7.4): 7.22
ACD/BCF (pH 7.4): 179911.23
ACD/KOC (pH 7.4): 200977.44
Polar Surface Area: 45 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 361.7±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) =  7.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.85E-011  (Modified Grain method)
    Subcooled liquid VP: 8.32E-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):  0.001356
       log Kow used: 7.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00021167 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.622E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.48  (KowWin est)
  Log Kaw used:  -6.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1608
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5748  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8623  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5560
   Biowin6 (MITI Non-Linear Model):   0.3401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0142
 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):  1.11E-006 Pa (8.32E-009 mm Hg)
  Log Koa (Koawin est  ): 13.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7 
       Octanol/air (Koa) model:  8.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.9973 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.980 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.136E+005
      Log Koc:  5.496 

 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 = 4.153 (BCF = 1.421e+004)
       log Kow used: 7.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.31E+004  hours   (2213 days)
    Half-Life from Model Lake : 5.795E+005  hours   (2.414E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.00412         0.268        1000       
   Water     1.98            900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.6            8.1e+003     0          
     Persistence Time: 3.08e+003 hr




                    

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