ChemSpider 2D Image | AM-938 | C27H40O4

AM-938

  • Molecular FormulaC27H40O4
  • Average mass428.604 Da
  • Monoisotopic mass428.292664 Da
  • ChemSpider ID8821567
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(6R,6aR,9R,10aR)-9-(Hydroxymethyl)-6-(3-hydroxy-1-propin-1-yl)-6-methyl-3-(2-methyl-2-octanyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-1-ol [German] [ACD/IUPAC Name]
(6R,6aR,9R,10aR)-9-(Hydroxymethyl)-6-(3-hydroxy-1-propyn-1-yl)-6-methyl-3-(2-methyl-2-octanyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-1-ol [ACD/IUPAC Name]
(6R,6aR,9R,10aR)-9-(Hydroxyméthyl)-6-(3-hydroxy-1-propyn-1-yl)-6-méthyl-3-(2-méthyl-2-octanyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromén-1-ol [French] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-9-methanol, 3-(1,1-dimethylheptyl)-6a,7,8,9,10,10a-hexahydro-1-hydroxy-6-(3-hydroxy-1-propyn-1-yl)-6-methyl-, (6R,6aR,9R,10aR)- [ACD/Index Name]
AM-938 [Wiki]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 548.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 285.3±30.1 °C
Index of Refraction: 1.572
Molar Refractivity: 124.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.45
ACD/LogD (pH 5.5): 6.75
ACD/BCF (pH 5.5): 79842.49
ACD/KOC (pH 5.5): 112354.39
ACD/LogD (pH 7.4): 6.75
ACD/BCF (pH 7.4): 79386.55
ACD/KOC (pH 7.4): 111712.78
Polar Surface Area: 70 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 377.7±5.0 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) =  7.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-015  (Modified Grain method)
    Subcooled liquid VP: 9.18E-013 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):  0.004685
       log Kow used: 7.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058229 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.369E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.28  (KowWin est)
  Log Kaw used:  -11.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9039
   Biowin2 (Non-Linear Model)     :   0.7840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3694  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5923
   Biowin6 (MITI Non-Linear Model):   0.2327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3156
 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):  1.22E-010 Pa (9.18E-013 mm Hg)
  Log Koa (Koawin est  ): 18.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E+004 
       Octanol/air (Koa) model:  1.07E+006 
   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 = 263.5456 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.221 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   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 = 3.777 (BCF = 5978)
       log Kow used: 7.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.133E+010  hours   (4.72E+008 days)
    Half-Life from Model Lake : 1.236E+011  hours   (5.149E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.014           0.974        1000       
   Water     2.01            900          1000       
   Soil      29.3            1.8e+003     1000       
   Sediment  68.6            8.1e+003     0          
     Persistence Time: 3.1e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement