ChemSpider 2D Image | (5R)-5,6,7,8,9,10,11,12-Octahydrobenzo[10]annulen-5-ol | C14H20O

(5R)-5,6,7,8,9,10,11,12-Octahydrobenzo[10]annulen-5-ol

  • Molecular FormulaC14H20O
  • Average mass204.308 Da
  • Monoisotopic mass204.151413 Da
  • ChemSpider ID2299731
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(5R)-5,6,7,8,9,10,11,12-Octahydrobenzo[10]annulen-5-ol [ACD/IUPAC Name]
(5R)-5,6,7,8,9,10,11,12-Octahydrobenzo[10]annulen-5-ol [German] [ACD/IUPAC Name]
(5R)-5,6,7,8,9,10,11,12-Octahydrobenzo[10]annulén-5-ol [French] [ACD/IUPAC Name]
5-Benzocyclodecenol, 5,6,7,8,9,10,11,12-octahydro-, (5R)- [ACD/Index Name]
1,2-Benzocyclodecen-3-ol
127654-56-2 [RN]
BENZOCYCLODECENOL,5,6,7,8,9,10,11,12-OCTAHYDRO-,(R)-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 344.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 134.7±11.5 °C
Index of Refraction: 1.530
Molar Refractivity: 63.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 868.02
ACD/KOC (pH 5.5): 4415.69
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 868.02
ACD/KOC (pH 7.4): 4415.69
Polar Surface Area: 20 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 204.2±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.9E-006  (Modified Grain method)
    Subcooled liquid VP: 2.67E-005 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):  24.29
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  188.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.79E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.850E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -4.626  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8637
   Biowin2 (Non-Linear Model)     :   0.8584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8328  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6139  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3512
   Biowin6 (MITI Non-Linear Model):   0.4180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2217
 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):  0.00356 Pa (2.67E-005 mm Hg)
  Log Koa (Koawin est  ): 9.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000843 
       Octanol/air (Koa) model:  0.000249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0295 
       Mackay model           :  0.0632 
       Octanol/air (Koa) model:  0.0195 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.9492 E-12 cm3/molecule-sec
      Half-Life =     0.447 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.359 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0463 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1063
      Log Koc:  3.027 

 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 = 2.675 (BCF = 473.5)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.79E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1447  hours   (60.28 days)
    Half-Life from Model Lake :  1.59E+004  hours   (662.6 days)

 Removal In Wastewater Treatment:
    Total removal:              49.61  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.803           10.7         1000       
   Water     21.8            360          1000       
   Soil      71              720          1000       
   Sediment  6.39            3.24e+003    0          
     Persistence Time: 517 hr




                    

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