ChemSpider 2D Image | 10-Methyl-1,2,3,4-tetrahydro-5H-benzo[c]furo[3,2-g]chromen-5-one | C16H14O3

10-Methyl-1,2,3,4-tetrahydro-5H-benzo[c]furo[3,2-g]chromen-5-one

  • Molecular FormulaC16H14O3
  • Average mass254.281 Da
  • Monoisotopic mass254.094299 Da
  • ChemSpider ID698747

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

10-Methyl-1,2,3,4-tetrahydro-5H-benzo[c]furo[3,2-g]chromen-5-on [German] [ACD/IUPAC Name]
10-Methyl-1,2,3,4-tetrahydro-5H-benzo[c]furo[3,2-g]chromen-5-one [ACD/IUPAC Name]
10-Méthyl-1,2,3,4-tétrahydro-5H-benzo[c]furo[3,2-g]chromén-5-one [French] [ACD/IUPAC Name]
5H-6,8-Dioxacyclopenta[b]phenanthren-5-one, 1,2,3,4-tetrahydro-10-methyl- [ACD/Index Name]
10-methyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one
10-Methyl-1,2,3,4-tetrahydro-6,8-dioxa-cyclopenta[b]phenanthren-5-one
10-methyl-1,2,3,4-tetrahydrobenzo[2,1-c]furano[3,2-g]chromen-5-one
15-methyl-9,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),11,14,16-pentaen-8-one
25982-26-7 [RN]
AC1LGP7E
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000112549 [DBID]
SMR000108462 [DBID]
ZINC00304297 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 452.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 227.2±27.3 °C
Index of Refraction: 1.648
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: 4.37
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1017.64
ACD/KOC (pH 5.5): 4948.06
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1017.64
ACD/KOC (pH 7.4): 4948.06
Polar Surface Area: 39 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 195.2±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-007  (Modified Grain method)
    Subcooled liquid VP: 4.41E-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):  5.487
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2801 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.305E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -4.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8553
   Biowin2 (Non-Linear Model)     :   0.9830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7026  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6413  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4444
   Biowin6 (MITI Non-Linear Model):   0.3196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1302
 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):  0.000588 Pa (4.41E-006 mm Hg)
  Log Koa (Koawin est  ): 8.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0051 
       Octanol/air (Koa) model:  7.13E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.156 
       Mackay model           :  0.29 
       Octanol/air (Koa) model:  0.00567 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.8605 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.756 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): 0.223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.119E+004
      Log Koc:  4.049 

 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 = 2.556 (BCF = 359.4)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      654.5  hours   (27.27 days)
    Half-Life from Model Lake :       7274  hours   (303.1 days)

 Removal In Wastewater Treatment:
    Total removal:              41.55  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.10  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0011          0.0254       1000       
   Water     16.4            900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  6.6             8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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