ChemSpider 2D Image | 3-Carbethoxypsoralen | C14H10O5

3-Carbethoxypsoralen

  • Molecular FormulaC14H10O5
  • Average mass258.226 Da
  • Monoisotopic mass258.052826 Da
  • ChemSpider ID56483

More details:

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

20073-24-9 [RN]
243-498-7 [EINECS]
3-Carbethoxypsoralen
7H-Furo[3,2-g][1]benzopyran-6-carboxylic acid, 7-oxo-, ethyl ester [ACD/Index Name]
7-Oxo-7H-furo[3,2-g]chromène-6-carboxylate d'éthyle [French] [ACD/IUPAC Name]
ethyl 7-oxo-7H-furo[3,2-g][1]benzopyran-6-carboxylate
Ethyl 7-oxo-7H-furo[3,2-g]chromene-6-carboxylate [ACD/IUPAC Name]
Ethyl-7-oxo-7H-furo[3,2-g]chromen-6-carboxylat [German] [ACD/IUPAC Name]
((6-Hydroxy-5-benzofuranyl)methylene)malonic acid, γ-lactone, ethyl ester
278285 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BB04Z808HM [DBID]
BRN 0278285 [DBID]
UNII:BB04Z808HM [DBID]
UNII-BB04Z808HM [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 437.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 218.3±28.7 °C
    Index of Refraction: 1.621
    Molar Refractivity: 65.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.27
    ACD/KOC (pH 5.5): 481.58
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 39.27
    ACD/KOC (pH 7.4): 481.58
    Polar Surface Area: 66 Å2
    Polarizability: 26.0±0.5 10-24cm3
    Surface Tension: 55.4±3.0 dyne/cm
    Molar Volume: 186.1±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-007  (Modified Grain method)
    Subcooled liquid VP: 5.06E-006 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):  312.6
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  122.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.196E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -7.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9730
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9089  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9331  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7203
   Biowin6 (MITI Non-Linear Model):   0.7153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6710
 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):  0.000675 Pa (5.06E-006 mm Hg)
  Log Koa (Koawin est  ): 9.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00445 
       Octanol/air (Koa) model:  0.000628 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.138 
       Mackay model           :  0.262 
       Octanol/air (Koa) model:  0.0478 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.8286 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.997 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): 0.2 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  776.1
      Log Koc:  2.890 

 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 = 0.953 (BCF = 8.969)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.969E+005  hours   (2.904E+004 days)
    Half-Life from Model Lake : 7.603E+006  hours   (3.168E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       0.0282          4.11         1000       
   Water     21.8            360          1000       
   Soil      78.1            720          1000       
   Sediment  0.0918          3.24e+003    0          
     Persistence Time: 694 hr

    Click to predict properties on the Chemicalize site


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