ChemSpider 2D Image | 4-(Isopropoxycarbonyl)benzyl 2-oxo-2H-chromene-3-carboxylate | C21H18O6

4-(Isopropoxycarbonyl)benzyl 2-oxo-2H-chromene-3-carboxylate

  • Molecular FormulaC21H18O6
  • Average mass366.364 Da
  • Monoisotopic mass366.110352 Da
  • ChemSpider ID1095902

More details:

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

2H-1-Benzopyran-3-carboxylic acid, 2-oxo-, [4-[(1-methylethoxy)carbonyl]phenyl]methyl ester [ACD/Index Name]
2-Oxo-2H-chromène-3-carboxylate de 4-(isopropoxycarbonyl)benzyle [French] [ACD/IUPAC Name]
4-(Isopropoxycarbonyl)benzyl 2-oxo-2H-chromene-3-carboxylate [ACD/IUPAC Name]
4-(Isopropoxycarbonyl)benzyl-2-oxo-2H-chromen-3-carboxylat [German] [ACD/IUPAC Name]
[4-(ISOPROPOXYCARBONYL)PHENYL]METHYL 2-OXOCHROMENE-3-CARBOXYLATE
{4-[(methylethyl)oxycarbonyl]phenyl}methyl 2-oxochromene-3-carboxylate
{4-[(PROPAN-2-YLOXY)CARBONYL]PHENYL}METHYL 2-OXO-2H-CHROMENE-3-CARBOXYLATE
2-Oxo-2H-chromene-3-carboxylic acid 4-isopropoxycarbonyl-benzyl ester

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

ZINC01132665 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 542.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 238.4±30.2 °C
Index of Refraction: 1.591
Molar Refractivity: 96.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 594.75
ACD/KOC (pH 5.5): 3368.75
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 594.75
ACD/KOC (pH 7.4): 3368.75
Polar Surface Area: 79 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 284.7±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-009  (Modified Grain method)
    Subcooled liquid VP: 9.02E-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):  4.481
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4055 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.088E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -9.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0957
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8102  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0060  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6198
   Biowin6 (MITI Non-Linear Model):   0.5229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1823
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.2E-005 Pa (9.02E-008 mm Hg)
  Log Koa (Koawin est  ): 12.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.249 
       Octanol/air (Koa) model:  2.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.9 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8855 E-12 cm3/molecule-sec
      Half-Life =     0.489 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.865 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): 0.926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.65E+004
      Log Koc:  4.884 

 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 = 2.042 (BCF = 110.2)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  9.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.175E+008  hours   (4.895E+006 days)
    Half-Life from Model Lake : 1.281E+009  hours   (5.34E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.002           6.19         1000       
   Water     16.1            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.808           3.24e+003    0          
     Persistence Time: 784 hr

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