ChemSpider 2D Image | coumatetralyl | C19H16O3

coumatetralyl

  • Molecular FormulaC19H16O3
  • Average mass292.328 Da
  • Monoisotopic mass292.109955 Da
  • ChemSpider ID10468736

More details:






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

227-424-0 [EINECS]
2H-1-Benzopyran-2-one, 4-hydroxy-3-(1,2,3,4-tetrahydro-1-naphthalenyl)- [ACD/Index Name]
3-(1,2,3,4-Tetrahydro-1-naphtyl)-4-hydroxycoumarine [French]
3-(a-Tetral)-4-oxycoumarin
3-(a-Tetralyl)-4-hydroxycoumarin
3-(α-tetralyl)-4-hydroxycoumarin
4-Hydroxy-3-(1,2,3,4-tétrahydro-1-naphtalényl)-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-Hydroxy-3-(1,2,3,4-tetrahydro-1-naphthalenyl)-2H-chromen-2-on
4-Hydroxy-3-(1,2,3,4-tetrahydro-1-naphthalenyl)-2H-chromen-2-one [ACD/IUPAC Name]
4-Hydroxy-3-(1,2,3,4-tetrahydro-1-naphthalinyl)-2H-chromen-2-on [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45404_RIEDEL [DBID]
BAY 25634 [DBID]
BRN 1323631 [DBID]
Caswell No. 496A [DBID]
CCRIS 6923 [DBID]
HSDB 1725 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 502.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 214.3±22.9 °C
Index of Refraction: 1.673
Molar Refractivity: 82.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 114.71
ACD/KOC (pH 5.5): 525.16
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 1.98
ACD/KOC (pH 7.4): 9.06
Polar Surface Area: 47 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 61.5±3.0 dyne/cm
Molar Volume: 220.0±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-011  (Modified Grain method)
    MP  (exp database):  172 deg C
    VP  (exp database):  6.38E-11 mm Hg at 20 deg C
    Subcooled liquid VP: 1.81E-009 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.347
       log Kow used: 4.23 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994) @ pH 4.2

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15628 mg/L
    Wat Sol (Exper. database match) =  4.00
       Exper. Ref:  TOMLIN,C (1994) @ pH 4.2

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.333E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -8.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0506
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7036  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3871
   Biowin6 (MITI Non-Linear Model):   0.2908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0659
 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):  2.41E-007 Pa (1.81E-009 mm Hg)
  Log Koa (Koawin est  ): 12.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.4 
       Octanol/air (Koa) model:  0.466 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.7221 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.434 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3261
      Log Koc:  3.513 

 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 = 2.554 (BCF = 358.1)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.571E+006  hours   (1.905E+005 days)
    Half-Life from Model Lake : 4.987E+007  hours   (2.078E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.0525          1.43         1000       
   Water     15.7            900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  6.35            8.1e+003     0          
     Persistence Time: 1.18e+003 hr




                    

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