ChemSpider 2D Image | 4-[(2,4,4-Trimethyl-1-cyclohexen-1-yl)methoxy]-7H-furo[3,2-g]chromen-7-one | C21H22O4

4-[(2,4,4-Trimethyl-1-cyclohexen-1-yl)methoxy]-7H-furo[3,2-g]chromen-7-one

  • Molecular FormulaC21H22O4
  • Average mass338.397 Da
  • Monoisotopic mass338.151794 Da
  • ChemSpider ID154271

More details:

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

21174-75-4 [RN]
4-[(2,4,4-Trimethyl-1-cyclohexen-1-yl)methoxy]-7H-furo[3,2-g][1]benzopyran-7-one
4-[(2,4,4-Trimethyl-1-cyclohexen-1-yl)methoxy]-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
4-[(2,4,4-Trimethyl-1-cyclohexen-1-yl)methoxy]-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
4-[(2,4,4-Triméthyl-1-cyclohexén-1-yl)méthoxy]-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(2,4,4-trimethyl-1-cyclohexen-1-yl)methoxy]- [ACD/Index Name]
4-((2,4,4-Trimethyl-1-cyclohexenyl)methoxy)furo(3,2-g)chromen-7-one
4-[(2,4,4-Trimethyl-1-cyclohexen-1-yl)methoxy]-7H-furo[3,2-g][1]benzopyran-7-one, 9CI
4-[(2,4,4-trimethylcyclohex-1-en-1-yl)methoxy]-7H-furo[3,2-g]chromen-7-one
4-[(2,4,4-trimethylcyclohex-1-en-1-yl)methoxy]furo[3,2-g]chromen-7-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.2±0.1 g/cm3
Boiling Point: 499.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 256.1±28.7 °C
Index of Refraction: 1.580
Molar Refractivity: 95.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.00
ACD/LogD (pH 5.5): 5.52
ACD/BCF (pH 5.5): 9172.26
ACD/KOC (pH 5.5): 23874.27
ACD/LogD (pH 7.4): 5.52
ACD/BCF (pH 7.4): 9172.26
ACD/KOC (pH 7.4): 23874.27
Polar Surface Area: 49 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 288.2±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-009  (Modified Grain method)
    Subcooled liquid VP: 2.65E-007 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):  0.1191
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16747 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.272E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -4.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7081
   Biowin2 (Non-Linear Model)     :   0.9423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3191  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5107  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4558
   Biowin6 (MITI Non-Linear Model):   0.1839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1544
 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):  3.53E-005 Pa (2.65E-007 mm Hg)
  Log Koa (Koawin est  ): 10.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0849 
       Octanol/air (Koa) model:  0.00537 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.754 
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  0.301 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.7304 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.714 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   576.887451 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      2.861 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.813 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.265E+004
      Log Koc:  4.630 

 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 = 3.610 (BCF = 4072)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2426  hours   (101.1 days)
    Half-Life from Model Lake : 2.662E+004  hours   (1109 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.66  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00112         0.0461       1000       
   Water     6.48            900          1000       
   Soil      43.6            1.8e+003     1000       
   Sediment  49.9            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

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