ChemSpider 2D Image | 3-Hydroxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one | C14H14O3

3-Hydroxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one

  • Molecular FormulaC14H14O3
  • Average mass230.259 Da
  • Monoisotopic mass230.094299 Da
  • ChemSpider ID4552268

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

3-Hydroxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
3-Hydroxy-8,9,10,11-tetrahydrocyclohepta[c]chromen-6(7H)-on [German] [ACD/IUPAC Name]
3-Hydroxy-8,9,10,11-tetrahydrocyclohepta[c]chromen-6(7H)-one [ACD/IUPAC Name]
3-Hydroxy-8,9,10,11-tétrahydrocyclohepta[c]chromén-6(7H)-one [French] [ACD/IUPAC Name]
Benzo[b]cyclohepta[d]pyran-6(7H)-one, 8,9,10,11-tetrahydro-3-hydroxy- [ACD/Index Name]
[83688-44-2]
3-hydroxy-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-6-one
3-hydroxy-6H,7H,8H,9H,10H,11H-cyclohepta[c]chromen-6-one
3-HYDROXY-7H,8H,9H,10H,11H-CYCLOHEPTA[C]CHROMEN-6-ONE
3-HYDROXY-8,9,10,11-TETRAHYDRO-7H-CYCLOHEPTACCHROMEN-6-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00465342 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 453.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 201.4±20.1 °C
Index of Refraction: 1.625
Molar Refractivity: 62.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 388.24
ACD/KOC (pH 5.5): 2482.20
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 376.39
ACD/KOC (pH 7.4): 2406.40
Polar Surface Area: 47 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 176.8±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-007  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  121.1
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  682.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.152E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -7.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9279
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8869  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7842  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5584
   Biowin6 (MITI Non-Linear Model):   0.5880
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2023
 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):  0.000289 Pa (2.17E-006 mm Hg)
  Log Koa (Koawin est  ): 10.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  0.0101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.272 
       Mackay model           :  0.453 
       Octanol/air (Koa) model:  0.448 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.4915 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.656 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.363 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5051
      Log Koc:  3.703 

 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 = 1.986 (BCF = 96.79)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.855E+005  hours   (2.023E+004 days)
    Half-Life from Model Lake : 5.296E+006  hours   (2.207E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.0178          0.284        1000       
   Water     21.4            360          1000       
   Soil      77.7            720          1000       
   Sediment  0.929           3.24e+003    0          
     Persistence Time: 552 hr




                    

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