ChemSpider 2D Image | 3-Benzyl-4-methyl-2-oxo-2H-chromen-7-yl cyclopropanecarboxylate | C21H18O4

3-Benzyl-4-methyl-2-oxo-2H-chromen-7-yl cyclopropanecarboxylate

  • Molecular FormulaC21H18O4
  • Average mass334.365 Da
  • Monoisotopic mass334.120514 Da
  • ChemSpider ID773648

More details:






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

3-Benzyl-4-methyl-2-oxo-2H-chromen-7-yl cyclopropanecarboxylate [ACD/IUPAC Name]
3-Benzyl-4-methyl-2-oxo-2H-chromen-7-yl-cyclopropancarboxylat [German] [ACD/IUPAC Name]
Cyclopropanecarboxylate de 3-benzyl-4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 4-methyl-2-oxo-3-(phenylmethyl)-2H-1-benzopyran-7-yl ester [ACD/Index Name]
(3-benzyl-4-methyl-2-oxochromen-7-yl) cyclopropanecarboxylate
3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 1-cyclopropanecarboxylate
4-methyl-2-oxo-3-benzylchromen-7-yl cyclopropanecarboxylate
Cyclopropanecarboxylic acid 3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl ester
MFCD02331310

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

ZINC00457646 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 516.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 265.8±28.5 °C
Index of Refraction: 1.631
Molar Refractivity: 92.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1165.64
ACD/KOC (pH 5.5): 5453.14
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1165.64
ACD/KOC (pH 7.4): 5453.14
Polar Surface Area: 53 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 258.3±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-009  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  2.228
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55002 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.15E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.996E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -4.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1195
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6878  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7596  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4611
   Biowin6 (MITI Non-Linear Model):   0.2124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2983
 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):  1.68E-005 Pa (1.26E-007 mm Hg)
  Log Koa (Koawin est  ): 8.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.179 
       Octanol/air (Koa) model:  0.000116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.866 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  0.00919 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.4951 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.587 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.032501 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     47.106 Min
   Fraction sorbed to airborne particulates (phi): 0.9 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.698E+004
      Log Koc:  4.230 

 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 = 0.840 (BCF = 6.92)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.15E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1499  hours   (62.47 days)
    Half-Life from Model Lake : 1.651E+004  hours   (687.8 days)

 Removal In Wastewater Treatment:
    Total removal:              36.86  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0198          0.471        1000       
   Water     16.5            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  5.41            8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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