Found 309 results

Search term: MF = 'C_{28}H_{28}O_{6}'
ChemSpider 2D Image | (1Z)-1-(3,4-Dimethoxybenzylidene)-6,7-dimethoxy-3-(4-methoxy-3-methylphenyl)-1H-isochromene | C28H28O6

(1Z)-1-(3,4-Dimethoxybenzylidene)-6,7-dimethoxy-3-(4-methoxy-3-methylphenyl)-1H-isochromene

  • Molecular FormulaC28H28O6
  • Average mass460.518 Da
  • Monoisotopic mass460.188599 Da
  • ChemSpider ID20196882

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z)-1-(3,4-Dimethoxybenzyliden)-6,7-dimethoxy-3-(4-methoxy-3-methylphenyl)-1H-isochromen [German] [ACD/IUPAC Name]
(1Z)-1-(3,4-Dimethoxybenzylidene)-6,7-dimethoxy-3-(4-methoxy-3-methylphenyl)-1H-isochromene [ACD/IUPAC Name]
(1Z)-1-(3,4-Diméthoxybenzylidène)-6,7-diméthoxy-3-(4-méthoxy-3-méthylphényl)-1H-isochromène [French] [ACD/IUPAC Name]
1H-2-Benzopyran, 1-[(3,4-dimethoxyphenyl)methylene]-6,7-dimethoxy-3-(4-methoxy-3-methylphenyl)-, (1Z)- [ACD/Index Name]
(1Z)-1-[(3,4-DIMETHOXYPHENYL)METHYLIDENE]-6,7-DIMETHOXY-3-(4-METHOXY-3-METHYLPHENYL)ISOCHROMENE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 627.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 249.5±31.4 °C
Index of Refraction: 1.603
Molar Refractivity: 132.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.07
ACD/LogD (pH 5.5): 5.40
ACD/BCF (pH 5.5): 7530.59
ACD/KOC (pH 5.5): 20731.23
ACD/LogD (pH 7.4): 5.40
ACD/BCF (pH 7.4): 7530.59
ACD/KOC (pH 7.4): 20731.23
Polar Surface Area: 55 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 386.8±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) =  6.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-012  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  0.002819
       log Kow used: 6.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00050634 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.217E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.62  (KowWin est)
  Log Kaw used:  -10.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8952
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8073  (months      )
   Biowin4 (Primary Survey Model) :   3.4906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4413
   Biowin6 (MITI Non-Linear Model):   0.0552
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2112
 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):  1.51E-007 Pa (1.13E-009 mm Hg)
  Log Koa (Koawin est  ): 17.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.9 
       Octanol/air (Koa) model:  4.5E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.7968 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.542 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.399998 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.743 Min
   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    :  7.039E+006
      Log Koc:  6.848 

 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 = 4.400 (BCF = 2.513e+004)
       log Kow used: 6.62 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.26E+009  hours   (9.416E+007 days)
    Half-Life from Model Lake : 2.465E+010  hours   (1.027E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.58  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.80  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       0.00113         0.363        1000       
   Water     1.59            1.44e+003    1000       
   Soil      40.7            2.88e+003    1000       
   Sediment  57.7            1.3e+004     0          
     Persistence Time: 5.39e+003 hr

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