ChemSpider 2D Image | 3,4-Dimethyl-7-[(3,4,5-trimethoxybenzyl)oxy]-2H-chromen-2-one | C21H22O6

3,4-Dimethyl-7-[(3,4,5-trimethoxybenzyl)oxy]-2H-chromen-2-one

  • Molecular FormulaC21H22O6
  • Average mass370.396 Da
  • Monoisotopic mass370.141632 Da
  • ChemSpider ID1110692

More details:

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

2H-1-Benzopyran-2-one, 3,4-dimethyl-7-[(3,4,5-trimethoxyphenyl)methoxy]- [ACD/Index Name]
3,4-Dimethyl-7-[(3,4,5-trimethoxybenzyl)oxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
3,4-Dimethyl-7-[(3,4,5-trimethoxybenzyl)oxy]-2H-chromen-2-one [ACD/IUPAC Name]
3,4-Diméthyl-7-[(3,4,5-triméthoxybenzyl)oxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
3,4-Dimethyl-7-(3,4,5-trimethoxy-benzyloxy)-chromen-2-one
3,4-dimethyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one
376380-10-8 [RN]
AC1LP39V
AGN-PC-0K3OPM
AKOS005613837
More...

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

ZINC01155945 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 528.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 231.2±30.2 °C
    Index of Refraction: 1.561
    Molar Refractivity: 100.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 340.85
    ACD/KOC (pH 5.5): 2261.59
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 340.85
    ACD/KOC (pH 7.4): 2261.59
    Polar Surface Area: 63 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 41.6±3.0 dyne/cm
    Molar Volume: 309.8±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-010  (Modified Grain method)
    Subcooled liquid VP: 3.06E-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):  2.145
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.071442 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.203E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -9.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2730
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2884  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8508  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7223
   Biowin6 (MITI Non-Linear Model):   0.5356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8377
 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):  4.08E-006 Pa (3.06E-008 mm Hg)
  Log Koa (Koawin est  ): 13.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.735 
       Octanol/air (Koa) model:  2.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.9582 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.520 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): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.48E+004
      Log Koc:  4.928 

 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 = 2.308 (BCF = 203.5)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.668E+007  hours   (2.778E+006 days)
    Half-Life from Model Lake : 7.274E+008  hours   (3.031E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.00341         0.239        1000       
   Water     13.1            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  2.5             8.1e+003     0          
     Persistence Time: 1.52e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement