ChemSpider 2D Image | MFCD02058848 | C19H18O3

MFCD02058848

  • Molecular FormulaC19H18O3
  • Average mass294.344 Da
  • Monoisotopic mass294.125580 Da
  • ChemSpider ID746490

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

4-METHYL-3-((3-METHYL-2-BUTENYL)OXY)-6H-BENZO(C)CHROMEN-6-ONE
4-Methyl-3-[(3-methyl-2-buten-1-yl)oxy]-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
4-Methyl-3-[(3-methyl-2-buten-1-yl)oxy]-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
4-Méthyl-3-[(3-méthyl-2-butén-1-yl)oxy]-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-6-one, 4-methyl-3-[(3-methyl-2-buten-1-yl)oxy]- [ACD/Index Name]
MFCD02058848
374758-53-9 [RN]
4-methyl-3-(3-methylbut-2-enoxy)benzo[c]chromen-6-one
4-methyl-3-(3-methylbut-2-enyloxy)benzo[c]chromen-6-one
4-Methyl-3-(3-methyl-but-2-enyloxy)-benzo[c]chromen-6-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00403727 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 457.0±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 196.1±20.3 °C
Index of Refraction: 1.590
Molar Refractivity: 85.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.42
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 9029.47
ACD/KOC (pH 5.5): 23607.67
ACD/LogD (pH 7.4): 5.51
ACD/BCF (pH 7.4): 9029.47
ACD/KOC (pH 7.4): 23607.67
Polar Surface Area: 36 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 253.3±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-008  (Modified Grain method)
    Subcooled liquid VP: 4.49E-007 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):  0.1724
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13542 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.42E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.145E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -4.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9682
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5559  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5226
   Biowin6 (MITI Non-Linear Model):   0.3367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0349
 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):  5.99E-005 Pa (4.49E-007 mm Hg)
  Log Koa (Koawin est  ): 8.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0501 
       Octanol/air (Koa) model:  0.000167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.644 
       Mackay model           :  0.8 
       Octanol/air (Koa) model:  0.0132 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.5155 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.111 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.722 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.97E+004
      Log Koc:  4.295 

 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 = 2.704 (BCF = 506)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  9.42E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1068  hours   (44.5 days)
    Half-Life from Model Lake :  1.18E+004  hours   (491.5 days)

 Removal In Wastewater Treatment:
    Total removal:              51.78  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.26  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0201          0.497        1000       
   Water     15.5            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  9.69            8.1e+003     0          
     Persistence Time: 1.17e+003 hr




                    

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