ChemSpider 2D Image | 3,9-Dimethyl-5-propyl-7H-furo[3,2-g]chromen-7-one | C16H16O3

3,9-Dimethyl-5-propyl-7H-furo[3,2-g]chromen-7-one

  • Molecular FormulaC16H16O3
  • Average mass256.296 Da
  • Monoisotopic mass256.109955 Da
  • ChemSpider ID617173

More details:






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

3,9-Dimethyl-5-propyl-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
3,9-Dimethyl-5-propyl-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
3,9-Diméthyl-5-propyl-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
7H-Furo[3,2-g][1]benzopyran-7-one, 3,9-dimethyl-5-propyl- [ACD/Index Name]
3,9-dimethyl-5-propylfuro[3,2-g]chromen-7-one
3,9-Dimethyl-5-propyl-furo[3,2-g]chromen-7-one
374758-36-8 [RN]
6,9-dimethyl-4-propylfurano[3,2-g]chromen-2-one
AC1LE7U3
AGN-PC-0JV8HS
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000112998 [DBID]
SMR000108905 [DBID]
ZINC00095328 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 416.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 205.8±25.4 °C
Index of Refraction: 1.587
Molar Refractivity: 73.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 456.55
ACD/KOC (pH 5.5): 2787.83
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 456.55
ACD/KOC (pH 7.4): 2787.83
Polar Surface Area: 39 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 218.6±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-006  (Modified Grain method)
    Subcooled liquid VP: 1.36E-005 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):  7.543
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9083 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.623E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -4.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8539
   Biowin2 (Non-Linear Model)     :   0.9822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6959  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6369  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4952
   Biowin6 (MITI Non-Linear Model):   0.3330
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0869
 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):  0.00181 Pa (1.36E-005 mm Hg)
  Log Koa (Koawin est  ): 8.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00165 
       Octanol/air (Koa) model:  2.89E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0564 
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  0.00231 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.1123 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.473 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.213E+004
      Log Koc:  4.084 

 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 = 2.416 (BCF = 260.5)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      404.7  hours   (16.86 days)
    Half-Life from Model Lake :       4550  hours   (189.6 days)

 Removal In Wastewater Treatment:
    Total removal:              32.47  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.04  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.052           1.2          1000       
   Water     16.8            900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  4.46            8.1e+003     0          
     Persistence Time: 1.1e+003 hr




                    

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