ChemSpider 2D Image | 3-Hexyl-1-hydroxy-9-methyl-7,8,9,10-tetrahydro-benzo[c]chromen-6-one | C20H26O3

3-Hexyl-1-hydroxy-9-methyl-7,8,9,10-tetrahydro-benzo[c]chromen-6-one

  • Molecular FormulaC20H26O3
  • Average mass314.419 Da
  • Monoisotopic mass314.188202 Da
  • ChemSpider ID4490110

More details:






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

3-Hexyl-1-hydroxy-9-methyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
3-Hexyl-1-hydroxy-9-methyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
3-Hexyl-1-hydroxy-9-méthyl-7,8,9,10-tétrahydro-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
3-Hexyl-1-hydroxy-9-methyl-7,8,9,10-tetrahydro-benzo[c]chromen-6-one
6H-Dibenzo[b,d]pyran-6-one, 3-hexyl-7,8,9,10-tetrahydro-1-hydroxy-9-methyl- [ACD/Index Name]
1-Hydroxy-3-n-hexyl-9-methyl-7,8,9,10-tetrahydro-6-dibenzopyrone
GNF-PF-4816
MMV665987

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

BAS 01053387 [DBID]
CDS1_002490 [DBID]
ChemDiv1_018746 [DBID]
DivK1c_003530 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 487.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 198.9±21.5 °C
Index of Refraction: 1.572
Molar Refractivity: 90.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.26
ACD/LogD (pH 5.5): 6.45
ACD/BCF (pH 5.5): 47250.30
ACD/KOC (pH 5.5): 77173.95
ACD/LogD (pH 7.4): 6.44
ACD/BCF (pH 7.4): 45775.95
ACD/KOC (pH 7.4): 74765.88
Polar Surface Area: 47 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 274.5±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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-010  (Modified Grain method)
    Subcooled liquid VP: 3.95E-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):  0.249
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.314E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -6.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0509
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9244  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8633  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4155
   Biowin6 (MITI Non-Linear Model):   0.2379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0825
 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):  5.27E-006 Pa (3.95E-008 mm Hg)
  Log Koa (Koawin est  ): 12.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.57 
       Octanol/air (Koa) model:  0.865 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.9542 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 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): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.09E+005
      Log Koc:  5.038 

 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 = 3.978 (BCF = 9506)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  8.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.245E+005  hours   (5187 days)
    Half-Life from Model Lake : 1.358E+006  hours   (5.659E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  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       0.00124         0.0253       1000       
   Water     7.09            360          1000       
   Soil      35.5            720          1000       
   Sediment  57.4            3.24e+003    0          
     Persistence Time: 976 hr




                    

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