ChemSpider 2D Image | 1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 8-methoxy-2-oxo-2H-chromene-3-carboxylate | C21H24O5

1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 8-methoxy-2-oxo-2H-chromene-3-carboxylate

  • Molecular FormulaC21H24O5
  • Average mass356.412 Da
  • Monoisotopic mass356.162384 Da
  • ChemSpider ID2237690

More details:

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

1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 8-methoxy-2-oxo-2H-chromene-3-carboxylate [ACD/IUPAC Name]
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl-8-methoxy-2-oxo-2H-chromen-3-carboxylat [German] [ACD/IUPAC Name]
2H-1-Benzopyran-3-carboxylic acid, 8-methoxy-2-oxo-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester [ACD/Index Name]
8-Méthoxy-2-oxo-2H-chromène-3-carboxylate de 1,7,7-triméthylbicyclo[2.2.1]hept-2-yle [French] [ACD/IUPAC Name]
(1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 8-methoxy-2-oxo-2H-chromene-3-carboxylate
1,7,7-trimethylbicyclo[2.2.1]hept-2-yl 8-methoxy-2-oxochromene-3-carboxylate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 495.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 217.0±28.8 °C
Index of Refraction: 1.581
Molar Refractivity: 95.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1122.90
ACD/KOC (pH 5.5): 5309.25
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1122.90
ACD/KOC (pH 7.4): 5309.25
Polar Surface Area: 62 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 285.6±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-009  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  0.5772
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20168 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.192E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -7.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6903
   Biowin2 (Non-Linear Model)     :   0.9927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2096  (months      )
   Biowin4 (Primary Survey Model) :   3.5617  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7863
   Biowin6 (MITI Non-Linear Model):   0.5415
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2699
 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):  3.56E-005 Pa (2.67E-007 mm Hg)
  Log Koa (Koawin est  ): 11.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0843 
       Octanol/air (Koa) model:  0.184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.753 
       Mackay model           :  0.871 
       Octanol/air (Koa) model:  0.936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.0237 E-12 cm3/molecule-sec
      Half-Life =     0.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.772 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7750
      Log Koc:  3.889 

 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 = 2.899 (BCF = 792.9)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.224E+005  hours   (3.01E+004 days)
    Half-Life from Model Lake : 7.881E+006  hours   (3.284E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.0246          4.79         1000       
   Water     8.08            1.44e+003    1000       
   Soil      80.1            2.88e+003    1000       
   Sediment  11.8            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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