ChemSpider 2D Image | 6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol | C21H30O2

6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol

  • Molecular FormulaC21H30O2
  • Average mass314.462 Da
  • Monoisotopic mass314.224579 Da
  • ChemSpider ID2872

More details:






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

3-Pentyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydro-6H-dibenzo(b,d)pyran-1-ol
6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol [ACD/IUPAC Name]
6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol [German] [ACD/IUPAC Name]
6,6,9-Triméthyl-3-pentyl-6a,7,8,10a-tétrahydro-6H-benzo[c]chromén-1-ol [French] [ACD/IUPAC Name]
6a,7,8,10a-Tetrahydro-3-pentyl-6,6,9-trimethyl-6H-dibenzo(b,d)pyran-1-ol
6H-Dibenzo(b,d)pyran-1-ol, 6a,7,8,10a-tetrahydro-3-pentyl-6,6,9-trimethyl-
6H-Dibenzo[b,d]pyran-1-ol, 6a,7,8,10a-tetrahydro-6,6,9-trimethyl-3-pentyl- [ACD/Index Name]
6,6,9-Trimethyl-3-pentyl-7,8,9,10-tetrahydro-6H-dibenzo(b,d)pyran-1-ol
6a,7,8,10a-tetrahydro-6,6,9-trimethyl-3-pentyl-6H-dibenzo[b,d]pyran-1-ol
76-03-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DEA No. 7369 [DBID]
DEA No. 7370 [DBID]
DivK1c_000977 [DBID]
KBio1_000977 [DBID]
NINDS_000977 [DBID]
QCD 84924 [DBID]
SP 104 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2475 (estimated with error: 89) NIST Spectra mainlib_352175, replib_335201, replib_125809, replib_246874, replib_313141, replib_378772
    • Retention Index (Normal Alkane):

      2470 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1972083; Active phase: HP-1; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Grigor'ev, A.M.; Bozhko, E.S.; Rudakova, L.V., Use of correlation between retention indices on low-polarity phases for screening comp-lex mixtures by gas chromatography-mass spectrometry, Rus. J. Anal. Chem., 64(2), 2009, 140-143, In original 156-159.) NIST Spectra nist ri
      2439.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 12 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 290 C; Start time: 1 min; CAS no: 1972083; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Neill, G.P.; Davies, N.W.; McLean, S., Automated screening procedure using gas chromatography-mass spectrometry for identification of drugs after their extraction from biological samples, J. Chromatogr., 565, 1991, 207-224.) NIST Spectra nist ri
      2473 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 1972083; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
    • Retention Index (Linear):

      2466 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Description: 120C=>8C/min=>270C=>25C/min=>300C; CAS no: 1972083; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Stowell, A.; Wilson, L.W., A simple approach to the interlaboratory transfer of drug retention indices determined by temperature programmed capillary gas chromatography, J. Forensic Sci., 32(5), 1987, 1214-1220.) NIST Spectra nist ri
      2544.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 1972083; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 390.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 149.3±22.1 °C
Index of Refraction: 1.529
Molar Refractivity: 95.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.68
ACD/LogD (pH 5.5): 7.25
ACD/BCF (pH 5.5): 191538.52
ACD/KOC (pH 5.5): 210188.50
ACD/LogD (pH 7.4): 7.25
ACD/BCF (pH 7.4): 190809.75
ACD/KOC (pH 7.4): 209388.77
Polar Surface Area: 29 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 309.7±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) =  7.60
    Log Kow (Exper. database match) =  6.97
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-008  (Modified Grain method)
    BP  (exp database):  200 @ 0.02 mm Hg deg C
    Subcooled liquid VP: 1.13E-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):  0.04284
       log Kow used: 6.97 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2800 mg/L (23 deg C)
        Exper. Ref:  NIH NTP Reports web-site

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02054 mg/L
    Wat Sol (Exper. database match) =  2800.00
       Exper. Ref:  NIH NTP Reports web-site

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.472E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.97  (exp database)
  Log Kaw used:  -5.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8794
   Biowin2 (Non-Linear Model)     :   0.9514
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4390  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2626
   Biowin6 (MITI Non-Linear Model):   0.0974
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4656
 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):  0.000151 Pa (1.13E-006 mm Hg)
  Log Koa (Koawin est  ): 11.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0199 
       Octanol/air (Koa) model:  0.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.418 
       Mackay model           :  0.614 
       Octanol/air (Koa) model:  0.948 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.6397 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.952 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.516 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.118E+005
      Log Koc:  5.787 

 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 = 4.667 (BCF = 4.644e+004)
       log Kow used: 6.97 (expkow database)

 Volatilization from Water:
    Henry LC:  2.44E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4257  hours   (177.4 days)
    Half-Life from Model Lake : 4.659E+004  hours   (1941 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       0.00569         0.362        1000       
   Water     2.17            900          1000       
   Soil      29              1.8e+003     1000       
   Sediment  68.8            8.1e+003     0          
     Persistence Time: 3.01e+003 hr




                    

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