ChemSpider 2D Image | 8,13-Dihydro-7H-benzo[5,6]cyclohepta[1,2-a]naphthalen-13-ol | C19H16O

8,13-Dihydro-7H-benzo[5,6]cyclohepta[1,2-a]naphthalen-13-ol

  • Molecular FormulaC19H16O
  • Average mass260.330 Da
  • Monoisotopic mass260.120117 Da
  • ChemSpider ID3338434

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

7H-Benzo[5,6]cyclohepta[1,2-a]naphthalen-13-ol, 8,13-dihydro- [ACD/Index Name]
8,13-Dihydro-7H-benzo[5,6]cyclohepta[1,2-a]naphtalén-13-ol [French] [ACD/IUPAC Name]
8,13-Dihydro-7H-benzo[5,6]cyclohepta[1,2-a]naphthalen-13-ol [ACD/IUPAC Name]
8,13-Dihydro-7H-benzo[5,6]cyclohepta[1,2-a]naphthalin-13-ol [German] [ACD/IUPAC Name]
(13R)-8,13-Dihydro-7H-benzo[5,6]cyclohepta[1,2-a]naphthalen-13-ol [ACD/IUPAC Name]
445393-54-4 [RN]
AC1N49JB
AGN-PC-0K1YVM
IZTGAOLGBGTSBD-UHFFFAOYSA-N
MCULE-3726894030
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-814/41092283 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 450.1±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 171.7±12.4 °C
Index of Refraction: 1.693
Molar Refractivity: 82.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1208.80
ACD/KOC (pH 5.5): 5596.92
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1208.80
ACD/KOC (pH 7.4): 5596.91
Polar Surface Area: 20 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 214.9±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-009  (Modified Grain method)
    Subcooled liquid VP: 5.45E-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):  0.3622
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72242 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.20E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.364E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -7.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8917
   Biowin2 (Non-Linear Model)     :   0.8298
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6341  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4645  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0598
   Biowin6 (MITI Non-Linear Model):   0.0589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1959
 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):  7.27E-006 Pa (5.45E-008 mm Hg)
  Log Koa (Koawin est  ): 12.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.413 
       Octanol/air (Koa) model:  0.484 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.5595 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.178E+004
      Log Koc:  4.338 

 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 = 3.048 (BCF = 1118)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  9.2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.027E+006  hours   (4.278E+004 days)
    Half-Life from Model Lake :  1.12E+007  hours   (4.667E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.0509          3.27         1000       
   Water     10.6            900          1000       
   Soil      71.1            1.8e+003     1000       
   Sediment  18.2            8.1e+003     0          
     Persistence Time: 1.68e+003 hr




                    

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