ChemSpider 2D Image | 3,5-Dimethyl-7H-furo[3,2-g]chromen-7-one | C13H10O3

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

  • Molecular FormulaC13H10O3
  • Average mass214.217 Da
  • Monoisotopic mass214.062988 Da
  • ChemSpider ID129004

More details:

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

3,5-Dimethyl-7H-furo(3,2-g)(1)benzopyran-7-one
3,5-Dimethyl-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
3,5-Dimethyl-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
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-
7H-Furo[3,2-g][1]benzopyran-7-one, 3,5-dimethyl- [ACD/Index Name]
"PSORALEN,4,4`-DIMETHYL"
15183-96-7 [RN]
3,5-dimethylfuro[3,2-g]chromen-7-one
3,5-Dimethyl-furo[3,2-g]chromen-7-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2342/0098874 [DBID]
BIM-0045196.P001 [DBID]
CBMicro_045322 [DBID]
EU-0050563 [DBID]
MLS000686568 [DBID]
SMR000268221 [DBID]
ZINC00128253 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 384.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 186.3±26.5 °C
Index of Refraction: 1.624
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 97.78
ACD/KOC (pH 5.5): 925.15
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 97.78
ACD/KOC (pH 7.4): 925.15
Polar Surface Area: 39 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 168.3±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-006  (Modified Grain method)
    Subcooled liquid VP: 4.15E-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):  74.92
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.765 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.554E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -4.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8744
   Biowin2 (Non-Linear Model)     :   0.9903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7911  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6991  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4913
   Biowin6 (MITI Non-Linear Model):   0.3783
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1968
 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):  0.00553 Pa (4.15E-005 mm Hg)
  Log Koa (Koawin est  ): 7.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000542 
       Octanol/air (Koa) model:  7.24E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0192 
       Mackay model           :  0.0416 
       Octanol/air (Koa) model:  0.000579 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.2878 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.505 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
   Fraction sorbed to airborne particulates (phi): 0.0304 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2405
      Log Koc:  3.381 

 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 = 1.728 (BCF = 53.44)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      733.9  hours   (30.58 days)
    Half-Life from Model Lake :       8129  hours   (338.7 days)

 Removal In Wastewater Treatment:
    Total removal:               7.25  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.125           1.21         1000       
   Water     25.2            360          1000       
   Soil      74.2            720          1000       
   Sediment  0.559           3.24e+003    0          
     Persistence Time: 459 hr

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