ChemSpider 2D Image | 6,9-Dimethyl-2,3-dihydrocyclopenta[c]furo[3,2-g]chromen-4(1H)-one | C16H14O3

6,9-Dimethyl-2,3-dihydrocyclopenta[c]furo[3,2-g]chromen-4(1H)-one

  • Molecular FormulaC16H14O3
  • Average mass254.281 Da
  • Monoisotopic mass254.094299 Da
  • ChemSpider ID617110

More details:






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

6,9-Dimethyl-2,3-dihydrocyclopenta[c]furo[3,2-g]chromen-4(1H)-on [German] [ACD/IUPAC Name]
6,9-Dimethyl-2,3-dihydrocyclopenta[c]furo[3,2-g]chromen-4(1H)-one [ACD/IUPAC Name]
6,9-Diméthyl-2,3-dihydrocyclopenta[c]furo[3,2-g]chromén-4(1H)-one [French] [ACD/IUPAC Name]
Cyclopenta[c]furo[3,2-g][1]benzopyran-4(1H)-one, 2,3-dihydro-6,9-dimethyl- [ACD/Index Name]
10,14-dimethyl-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),10,13,15-pentaen-7-one
374703-87-4 [RN]
6,9-dimethyl-1,2,3-trihydrocyclopenta[2,1-c]furano[3,2-g]chromen-4-one
6,9-Dimethyl-2,3-dihydro-1H-5,7-dioxa-dicyclopenta[a,g]naphthalen-4-one
AC1LE7OU
AC1Q2OKO
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000099775 [DBID]
SMR000071411 [DBID]
ZINC00095224 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 451.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 226.7±25.4 °C
Index of Refraction: 1.650
Molar Refractivity: 71.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 529.43
ACD/KOC (pH 5.5): 3099.59
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 529.43
ACD/KOC (pH 7.4): 3099.59
Polar Surface Area: 39 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 53.1±5.0 dyne/cm
Molar Volume: 194.7±5.0 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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-007  (Modified Grain method)
    Subcooled liquid VP: 4.68E-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):  4.913
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0959 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.662E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -4.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9100
   Biowin2 (Non-Linear Model)     :   0.9904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6277  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5728  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4579
   Biowin6 (MITI Non-Linear Model):   0.3090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2865
 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):  0.000624 Pa (4.68E-006 mm Hg)
  Log Koa (Koawin est  ): 8.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00481 
       Octanol/air (Koa) model:  9.62E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.148 
       Mackay model           :  0.278 
       Octanol/air (Koa) model:  0.00763 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.3230 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.024E+004
      Log Koc:  4.010 

 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 = 2.599 (BCF = 397.1)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      786.2  hours   (32.76 days)
    Half-Life from Model Lake :       8710  hours   (362.9 days)

 Removal In Wastewater Treatment:
    Total removal:              44.22  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.75  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00109         0.0253       1000       
   Water     16.2            900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  7.34            8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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