ChemSpider 2D Image | Allyl 3-(2-isopropylphenoxy)-4-oxo-4H-chromen-7-yl carbonate | C22H20O6

Allyl 3-(2-isopropylphenoxy)-4-oxo-4H-chromen-7-yl carbonate

  • Molecular FormulaC22H20O6
  • Average mass380.391 Da
  • Monoisotopic mass380.125977 Da
  • ChemSpider ID1276641

More details:

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

Allyl 3-(2-isopropylphenoxy)-4-oxo-4H-chromen-7-yl carbonate [ACD/IUPAC Name]
Allyl-3-(2-isopropylphenoxy)-4-oxo-4H-chromen-7-ylcarbonat [German] [ACD/IUPAC Name]
Carbonate d'allyle et de 3-(2-isopropylphénoxy)-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
Carbonic acid, 3-[2-(1-methylethyl)phenoxy]-4-oxo-4H-1-benzopyran-7-yl 2-propen-1-yl ester [ACD/Index Name]
3-[2-(methylethyl)phenoxy]-4-oxochromen-7-yl prop-2-enyloxyformate
451451-55-1 [RN]
allyl (3-(2-isopropylphenoxy)-4-oxo-4H-chromen-7-yl) carbonate

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

EU-0081442 [DBID]
ZINC01777082 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 496.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 216.2±28.8 °C
Index of Refraction: 1.582
Molar Refractivity: 102.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1207.79
ACD/KOC (pH 5.5): 5593.57
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1207.79
ACD/KOC (pH 7.4): 5593.57
Polar Surface Area: 71 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 306.7±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.01E-010  (Modified Grain method)
    Subcooled liquid VP: 4.26E-008 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):  0.3214
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022813 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.247E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -6.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8918
   Biowin2 (Non-Linear Model)     :   0.9027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1450  (months      )
   Biowin4 (Primary Survey Model) :   3.3624  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2114
   Biowin6 (MITI Non-Linear Model):   0.0359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3764
 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):  5.68E-006 Pa (4.26E-008 mm Hg)
  Log Koa (Koawin est  ): 10.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.528 
       Octanol/air (Koa) model:  0.0178 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.587 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.5785 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.204 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.575000 E-17 cm3/molecule-sec
      Half-Life =     0.206 Days (at 7E11 mol/cm3)
      Half-Life =      4.933 Hrs
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.155E+004
      Log Koc:  4.063 

 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 = 2.157 (BCF = 143.4)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.361E+004  hours   (2234 days)
    Half-Life from Model Lake :  5.85E+005  hours   (2.438E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.034           1.62         1000       
   Water     9.94            1.44e+003    1000       
   Soil      70.6            2.88e+003    1000       
   Sediment  19.5            1.3e+004     0          
     Persistence Time: 2.08e+003 hr

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