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ChemSpider 2D Image | AM-919 | C27H44O4

AM-919

  • Molecular FormulaC27H44O4
  • Average mass432.636 Da
  • Monoisotopic mass432.323975 Da
  • ChemSpider ID8916745
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(6aR,9R,10aR)-9-(hydroxymethyl)-6-(3-hydroxypropyl)-6-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-1-ol
(6S,6aR,9R,10aR)-9-(Hydroxymethyl)-6-(3-hydroxypropyl)-6-methyl-3-(2-methyl-2-octanyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-1-ol [German] [ACD/IUPAC Name]
(6S,6aR,9R,10aR)-9-(Hydroxymethyl)-6-(3-hydroxypropyl)-6-methyl-3-(2-methyl-2-octanyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-1-ol [ACD/IUPAC Name]
(6S,6aR,9R,10aR)-9-(Hydroxyméthyl)-6-(3-hydroxypropyl)-6-méthyl-3-(2-méthyl-2-octanyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromén-1-ol [French] [ACD/IUPAC Name]
164228-46-0 [RN]
52KD6XK4KF
6H-dibenzo[b,d]pyran-6-propanol, 3-(1,1-dimethylheptyl)-6a,7,8,9,10,10a-hexahydro-1-hydroxy-9-(hydroxymethyl)-6-methyl-, (6aR,9R,10aR)-
6H-Dibenzo[b,d]pyran-6-propanol, 3-(1,1-dimethylheptyl)-6a,7,8,9,10,10a-hexahydro-1-hydroxy-9-(hydroxymethyl)-6-methyl-, (6S,6aR,9R,10aR)- [ACD/Index Name]
AM-919
(6S,6aR,9R,10aR)-3-(1,1-Dimethyl-heptyl)-9-hydroxymethyl-6-(3-hydroxy-propyl)-6-methyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-1-ol
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 533.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 276.3±30.1 °C
Index of Refraction: 1.520
Molar Refractivity: 126.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.91
ACD/LogD (pH 5.5): 7.04
ACD/BCF (pH 5.5): 132543.31
ACD/KOC (pH 5.5): 161493.72
ACD/LogD (pH 7.4): 7.04
ACD/BCF (pH 7.4): 132042.78
ACD/KOC (pH 7.4): 160883.84
Polar Surface Area: 70 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 415.5±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) =  8.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.3E-015  (Modified Grain method)
    Subcooled liquid VP: 1.71E-012 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):  0.001083
       log Kow used: 8.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01824 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-012  atm-m3/mole
   Group Method:   6.14E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.889E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.00  (KowWin est)
  Log Kaw used:  -10.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9020
   Biowin2 (Non-Linear Model)     :   0.7742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3605  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4929  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6791
   Biowin6 (MITI Non-Linear Model):   0.3892
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2636
 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):  2.28E-010 Pa (1.71E-012 mm Hg)
  Log Koa (Koawin est  ): 18.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+004 
       Octanol/air (Koa) model:  3.49E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.7314 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.529 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.107E+004
      Log Koc:  4.786 

 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 = 1.296 (BCF = 19.79)
       log Kow used: 8.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.08E+008  hours   (2.95E+007 days)
    Half-Life from Model Lake : 7.724E+009  hours   (3.218E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0153          1.06         1000       
   Water     1.91            900          1000       
   Soil      28.8            1.8e+003     1000       
   Sediment  69.3            8.1e+003     0          
     Persistence Time: 3.13e+003 hr




                    

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