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Search term: MF = 'C_{21}H_{30}O_{2}'

ChemSpider 2D Image | avarol | C21H30O2

avarol

  • Molecular FormulaC21H30O2
  • Average mass314.462 Da
  • Monoisotopic mass314.224579 Da
  • ChemSpider ID65156
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

1,4-Benzenediol, 2-[[(1R,2S,4aS,8aS)-1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl]methyl]- [ACD/Index Name]
2-{[(1R,2S,4aS,8aS)-1,2,4a,5-Tétraméthyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphtalényl]méthyl}-1,4-benzènediol [French] [ACD/IUPAC Name]
2-{[(1R,2S,4aS,8aS)-1,2,4a,5-Tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]methyl}-1,4-benzenediol [ACD/IUPAC Name]
2-{[(1R,2S,4aS,8aS)-1,2,4a,5-Tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalinyl]methyl}-1,4-benzoldiol [German] [ACD/IUPAC Name]
2-{[(1R,2S,4aS,8aS)-1,2,4a,5-Tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]methyl}benzene-1,4-diol
55303-98-5 [RN]
avarol
KZX416VN2B
(1R-(1α,2β,4aβ,8aβ))-2-((1,2,3,4,4a,7,8,8a-Octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)methyl)-1,4-benzenediol
1,4-Benzenediol, 2-((1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)methyl)-, (1R-(1-α,2-β,4a-β,8a-α))-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS000050 [DBID]
AIDS-000050 [DBID]
NSC 306951 [DBID]
NSC306951 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 449.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 200.0±17.8 °C
Index of Refraction: 1.553
Molar Refractivity: 95.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.87
ACD/LogD (pH 5.5): 6.30
ACD/BCF (pH 5.5): 36071.93
ACD/KOC (pH 5.5): 63621.53
ACD/LogD (pH 7.4): 6.30
ACD/BCF (pH 7.4): 36045.05
ACD/KOC (pH 7.4): 63574.12
Polar Surface Area: 40 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 298.0±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) =  7.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-009  (Modified Grain method)
    Subcooled liquid VP: 1.19E-007 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):  0.03896
       log Kow used: 7.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45359 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.86E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.515E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.02  (KowWin est)
  Log Kaw used:  -7.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5163
   Biowin2 (Non-Linear Model)     :   0.0752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1179  (months      )
   Biowin4 (Primary Survey Model) :   3.0980  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1209
   Biowin6 (MITI Non-Linear Model):   0.0230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8720
 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):  1.59E-005 Pa (1.19E-007 mm Hg)
  Log Koa (Koawin est  ): 14.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.189 
       Octanol/air (Koa) model:  91.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.872 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.9109 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.813 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.905 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.24E+006
      Log Koc:  6.350 

 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 = 4.785 (BCF = 6.094e+004)
       log Kow used: 7.02 (estimated)

 Volatilization from Water:
    Henry LC:  6.86E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.513E+006  hours   (6.306E+004 days)
    Half-Life from Model Lake : 1.651E+007  hours   (6.88E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.85  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.0064          1.13         1000       
   Water     1.44            1.44e+003    1000       
   Soil      36.2            2.88e+003    1000       
   Sediment  62.4            1.3e+004     0          
     Persistence Time: 5.15e+003 hr




                    

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