ChemSpider 2D Image | AM-855 | C26H38O2

AM-855

  • Molecular FormulaC26H38O2
  • Average mass382.579 Da
  • Monoisotopic mass382.287170 Da
  • ChemSpider ID8266865

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(4aR,12bR)-8-Hexyl-2,5,5-trimethyl-1,4a,5,8,9,10,11,12b-octahydro-4H-dibenzo[c,g]chromen-12-ol [ACD/IUPAC Name]
(4aR,12bR)-8-Hexyl-2,5,5-trimethyl-1,4a,5,8,9,10,11,12b-octahydro-4H-dibenzo[c,g]chromen-12-ol [German] [ACD/IUPAC Name]
(4aR,12bR)-8-Hexyl-2,5,5-triméthyl-1,4a,5,8,9,10,11,12b-octahydro-4H-dibenzo[c,g]chromén-12-ol [French] [ACD/IUPAC Name]
4H-Benzo[d]naphtho[2,3-b]pyran-12-ol, 8-hexyl-1,4a,5,8,9,10,11,12b-octahydro-2,5,5-trimethyl-, (4aR,12bR)- [ACD/Index Name]
AM-855
(4aR,12bR)-8-Hexyl-2,5,5-trimethyl-1,4a,5,8,9,10,11,12b-octahydro-4H-6-oxa-benzo[a]anthracen-12-ol
CHEMBL303479
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL303479/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 445.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 169.9±23.0 °C
Index of Refraction: 1.530
Molar Refractivity: 116.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.78
ACD/LogD (pH 5.5): 9.44
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3274337.00
ACD/LogD (pH 7.4): 9.44
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3270463.75
Polar Surface Area: 29 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 377.8±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) =  9.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-010  (Modified Grain method)
    Subcooled liquid VP: 2.61E-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):  4.998e-005
       log Kow used: 9.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00013665 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-007  atm-m3/mole
   Group Method:   1.07E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.989E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.92  (KowWin est)
  Log Kaw used:  -4.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9016
   Biowin2 (Non-Linear Model)     :   0.9299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2136  (months      )
   Biowin4 (Primary Survey Model) :   3.3226  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1803
   Biowin6 (MITI Non-Linear Model):   0.0619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6396
 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):  3.48E-006 Pa (2.61E-008 mm Hg)
  Log Koa (Koawin est  ): 14.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 317.5115 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.255 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): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.306E+007
      Log Koc:  7.116 

 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 = 0.805 (BCF = 6.38)
       log Kow used: 9.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.07E+004  hours   (446 days)
    Half-Life from Model Lake : 1.169E+005  hours   (4873 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00358         0.357        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.7e+003 hr

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