ChemSpider 2D Image | MFCD02081090 | C18H20O5

MFCD02081090

  • Molecular FormulaC18H20O5
  • Average mass316.348 Da
  • Monoisotopic mass316.131073 Da
  • ChemSpider ID1553659

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

[(6-Oxo-7,8,9,10-tétrahydro-6H-benzo[c]chromén-3-yl)oxy]acétate d'isopropyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(7,8,9,10-tetrahydro-6-oxo-6H-dibenzo[b,d]pyran-3-yl)oxy]-, 1-methylethyl ester [ACD/Index Name]
ISOPROPYL ((6-OXO-7,8,9,10-TETRAHYDRO-6H-BENZO(C)CHROMEN-3-YL)OXY)ACETATE
Isopropyl [(6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]acetate [ACD/IUPAC Name]
Isopropyl-[(6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]acetat [German] [ACD/IUPAC Name]
MFCD02081090
(6-Oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yloxy)-acetic acid isopropyl ester
307549-73-1 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
methylethyl 2-(6-oxo-7,8,9,10-tetrahydrobenzo[2,1-c]chromen-3-yloxy)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0031550.P001 [DBID]
CBMicro_031593 [DBID]
ZINC02551138 [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: 480.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 212.8±28.8 °C
    Index of Refraction: 1.567
    Molar Refractivity: 83.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 535.02
    ACD/KOC (pH 5.5): 3122.97
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 535.02
    ACD/KOC (pH 7.4): 3122.97
    Polar Surface Area: 62 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 48.6±5.0 dyne/cm
    Molar Volume: 254.3±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-008  (Modified Grain method)
    Subcooled liquid VP: 9.63E-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):  7.293
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.998E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -6.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0772
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7224  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9264  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7568
   Biowin6 (MITI Non-Linear Model):   0.7830
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2925
 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):  0.000128 Pa (9.63E-007 mm Hg)
  Log Koa (Koawin est  ): 9.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0234 
       Octanol/air (Koa) model:  0.00121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.458 
       Mackay model           :  0.651 
       Octanol/air (Koa) model:  0.0879 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.1792 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.909 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.555 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1139
      Log Koc:  3.056 

 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 = 2.122 (BCF = 132.5)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.47E+004  hours   (1862 days)
    Half-Life from Model Lake : 4.877E+005  hours   (2.032E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.00115         0.0255       1000       
   Water     17.8            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  1.93            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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