ChemSpider 2D Image | MFCD02081259 | C19H24O3

MFCD02081259

  • Molecular FormulaC19H24O3
  • Average mass300.392 Da
  • Monoisotopic mass300.172546 Da
  • ChemSpider ID4609074

More details:

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

2-HEXYL-3-HYDROXY-7,8,9,10-TETRAHYDRO-6H-BENZO(C)CHROMEN-6-ONE
2-Hexyl-3-hydroxy-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
2-Hexyl-3-hydroxy-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
2-Hexyl-3-hydroxy-7,8,9,10-tétrahydro-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-6-one, 2-hexyl-7,8,9,10-tetrahydro-3-hydroxy- [ACD/Index Name]
MFCD02081259
2-hexyl-3-hydroxy-7,8,9,10-tetrahydrobenzo[2,1-c]chromen-6-one
2-hexyl-3-hydroxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
2-Hexyl-3-hydroxy-7,8,9,10-tetrahydro-benzo[c]chromen-6-one

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

ZINC01797648 [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: 492.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 204.4±21.5 °C
    Index of Refraction: 1.579
    Molar Refractivity: 85.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.51
    ACD/LogD (pH 5.5): 5.96
    ACD/BCF (pH 5.5): 20050.22
    ACD/KOC (pH 5.5): 41786.23
    ACD/LogD (pH 7.4): 5.96
    ACD/BCF (pH 7.4): 19925.44
    ACD/KOC (pH 7.4): 41526.17
    Polar Surface Area: 47 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 49.3±5.0 dyne/cm
    Molar Volume: 257.7±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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-009  (Modified Grain method)
    Subcooled liquid VP: 6.6E-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):  0.6841
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1749 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.782E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -6.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0576
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9554  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8835  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4641
   Biowin6 (MITI Non-Linear Model):   0.3982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0026
 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):  8.8E-006 Pa (6.6E-008 mm Hg)
  Log Koa (Koawin est  ): 12.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.341 
       Octanol/air (Koa) model:  0.437 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.925 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.3373 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.796 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.731E+004
      Log Koc:  4.828 

 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 = 3.656 (BCF = 4533)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.616E+005  hours   (6733 days)
    Half-Life from Model Lake : 1.763E+006  hours   (7.346E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       0.00154         0.0254       1000       
   Water     10.7            360          1000       
   Soil      43.7            720          1000       
   Sediment  45.6            3.24e+003    0          
     Persistence Time: 794 hr

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