ChemSpider 2D Image | Coumarin, 5,7-dihydroxy-6-isovaleryl-8-(3-methyl-2-butenyl)-4-propyl- | C22H28O5

Coumarin, 5,7-dihydroxy-6-isovaleryl-8-(3-methyl-2-butenyl)-4-propyl-

  • Molecular FormulaC22H28O5
  • Average mass372.455 Da
  • Monoisotopic mass372.193665 Da
  • ChemSpider ID4678000

More details:

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

2H-1-Benzopyran-2-one, 5,7-dihydroxy-8-(3-methyl-2-buten-1-yl)-6-(3-methyl-1-oxobutyl)-4-propyl- [ACD/Index Name]
478-67-1 [RN]
5,7-Dihydroxy-6-(3-methylbutanoyl)-8-(3-methyl-2-buten-1-yl)-4-propyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
5,7-Dihydroxy-6-(3-methylbutanoyl)-8-(3-methyl-2-buten-1-yl)-4-propyl-2H-chromen-2-one [ACD/IUPAC Name]
5,7-Dihydroxy-6-(3-méthylbutanoyl)-8-(3-méthyl-2-butén-1-yl)-4-propyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
5,7-Dihydroxy-8-(3-methyl-2-buten-1-yl)-6-(3-methyl-1-oxobutyl)-4-propyl-2H-1-benzopyran-2-one
5,7-Dihydroxy-8-(3-methyl-2-butenyl)-6-(3-methyl-1-oxobutyl)-4-propyl-2H-benzopyran-2-one
5,7-dihydroxy-8-(3-methylbut-2-enyl)-6-(3-methylbutanoyl)-4-propyl-2H-chromen-2-one
Coumarin, 5,7-dihydroxy-6-isovaleryl-8-(3-methyl-2-butenyl)-4-propyl-
2H-Benzopyran-2-one, 5,7-dihydroxy-8-(3-methyl-2-butenyl)-6-(3-methyl-1-oxobutyl)-4-propyl-
More...

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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 559.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 191.6±23.6 °C
Index of Refraction: 1.561
Molar Refractivity: 104.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.91
ACD/LogD (pH 5.5): 6.00
ACD/BCF (pH 5.5): 15785.92
ACD/KOC (pH 5.5): 24750.33
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 108.94
ACD/KOC (pH 7.4): 170.81
Polar Surface Area: 84 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 323.2±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) =  7.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-013  (Modified Grain method)
    Subcooled liquid VP: 5.87E-011 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):  0.01579
       log Kow used: 7.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.941 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.192E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.07  (KowWin est)
  Log Kaw used:  -6.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0375
   Biowin2 (Non-Linear Model)     :   0.9768
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5317  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5280  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2503
   Biowin6 (MITI Non-Linear Model):   0.0600
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0229
 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):  7.83E-009 Pa (5.87E-011 mm Hg)
  Log Koa (Koawin est  ): 13.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  383 
       Octanol/air (Koa) model:  14.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 330.0281 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.335 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    56.650002 E-17 cm3/molecule-sec
      Half-Life =     0.020 Days (at 7E11 mol/cm3)
      Half-Life =     29.130 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.338E+004
      Log Koc:  4.802 

 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 = 3.875 (BCF = 7502)
       log Kow used: 7.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.264E+005  hours   (9435 days)
    Half-Life from Model Lake :  2.47E+006  hours   (1.029E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.00467         0.299        1000       
   Water     2.11            900          1000       
   Soil      28.9            1.8e+003     1000       
   Sediment  69              8.1e+003     0          
     Persistence Time: 3.03e+003 hr

Click to predict properties on the Chemicalize site


Advertisement