ChemSpider 2D Image | 6-Isopropyl-3,5-dimethyl-7H-furo[3,2-g]chromen-7-one | C16H16O3

6-Isopropyl-3,5-dimethyl-7H-furo[3,2-g]chromen-7-one

  • Molecular FormulaC16H16O3
  • Average mass256.296 Da
  • Monoisotopic mass256.109955 Da
  • ChemSpider ID793227

More details:






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

6-Isopropyl-3,5-dimethyl-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
6-Isopropyl-3,5-dimethyl-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
6-Isopropyl-3,5-diméthyl-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
7H-Furo[3,2-g][1]benzopyran-7-one, 3,5-dimethyl-6-(1-methylethyl)- [ACD/Index Name]
3,5-dimethyl-6-(propan-2-yl)-7H-furo[3,2-g]chromen-7-one
3,5-dimethyl-6-propan-2-ylfuro[3,2-g]chromen-7-one
4,6-dimethyl-3-(methylethyl)furano[3,2-g]chromen-2-one
6-Isopropyl-3,5-dimethyl-furo[3,2-g]chromen-7-one
858750-78-4 [RN]
AC1LIMUB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00489152 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 404.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 198.2±27.3 °C
Index of Refraction: 1.586
Molar Refractivity: 73.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 567.96
ACD/KOC (pH 5.5): 3259.44
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 567.96
ACD/KOC (pH 7.4): 3259.44
Polar Surface Area: 39 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 218.4±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.55E-007  (Modified Grain method)
    Subcooled liquid VP: 9.35E-006 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):  2.528
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2404 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.738E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -3.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8544
   Biowin2 (Non-Linear Model)     :   0.9825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6981  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6384  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3100
   Biowin6 (MITI Non-Linear Model):   0.1417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0547
 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):  0.00125 Pa (9.35E-006 mm Hg)
  Log Koa (Koawin est  ): 8.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00241 
       Octanol/air (Koa) model:  7.57E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.08 
       Mackay model           :  0.161 
       Octanol/air (Koa) model:  0.00602 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.6473 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.342 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): 0.121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.238E+004
      Log Koc:  4.093 

 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 = 2.849 (BCF = 706.3)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      291.8  hours   (12.16 days)
    Half-Life from Model Lake :       3318  hours   (138.2 days)

 Removal In Wastewater Treatment:
    Total removal:              61.71  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.08  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0112          0.278        1000       
   Water     14.5            900          1000       
   Soil      71.5            1.8e+003     1000       
   Sediment  14              8.1e+003     0          
     Persistence Time: 1.21e+003 hr




                    

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