ChemSpider 2D Image | MFCD02057337 | C16H14O3

MFCD02057337

  • Molecular FormulaC16H14O3
  • Average mass254.281 Da
  • Monoisotopic mass254.094299 Da
  • ChemSpider ID91025

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

2H-Benzofuro(3,2-g)-1-benzopyran-2-one, 6,7,8,9-tetrahydro-4-methyl-
2H-Benzofuro[3,2-g]-1-benzopyran-2-one, 6,7,8,9-tetrahydro-4-methyl- [ACD/Index Name]
4-METHYL-6,7,8,9-TETRAHYDRO-2H-(1)BENZOFURO(3,2-G)CHROMEN-2-ONE
4-Methyl-6,7,8,9-tetrahydro-2H-[1]benzofuro[3,2-g]chromen-2-on [German] [ACD/IUPAC Name]
4-Methyl-6,7,8,9-tetrahydro-2H-[1]benzofuro[3,2-g]chromen-2-one [ACD/IUPAC Name]
4-Méthyl-6,7,8,9-tétrahydro-2H-[1]benzofuro[3,2-g]chromén-2-one [French] [ACD/IUPAC Name]
MFCD02057337
4-methyl-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one
4-methyl-6,7,8,9-tetrahydrobenzo[2,1-d]chromeno[7,6-b]furan-2-one
4-methyl-6,7,8,9-tetrahydrobenzofuro[3,2-g]chromen-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-960/41299767 [DBID]
NSC357566 [DBID]
ZINC00386239 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 445.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 223.0±27.3 °C
Index of Refraction: 1.637
Molar Refractivity: 71.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 772.22
ACD/KOC (pH 5.5): 4061.12
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 772.22
ACD/KOC (pH 7.4): 4061.12
Polar Surface Area: 39 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 198.8±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-007  (Modified Grain method)
    Subcooled liquid VP: 4.17E-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):  2.8
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0502 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.390E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -4.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.958
      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)    :   0.2505
   Biowin6 (MITI Non-Linear Model):   0.1350
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1804
 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):  0.000556 Pa (4.17E-006 mm Hg)
  Log Koa (Koawin est  ): 8.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0054 
       Octanol/air (Koa) model:  0.000223 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.163 
       Mackay model           :  0.302 
       Octanol/air (Koa) model:  0.0175 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.0741 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.002 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): 0.232 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.649E+004
      Log Koc:  4.217 

 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 = 2.819 (BCF = 659.3)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  1E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      935.3  hours   (38.97 days)
    Half-Life from Model Lake : 1.034E+004  hours   (430.7 days)

 Removal In Wastewater Treatment:
    Total removal:              59.67  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.10  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0392          1            1000       
   Water     14.8            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  13              8.1e+003     0          
     Persistence Time: 1.21e+003 hr




                    

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