ChemSpider 2D Image | AM-905 | C23H34O3

AM-905

  • Molecular FormulaC23H34O3
  • Average mass358.514 Da
  • Monoisotopic mass358.250793 Da
  • ChemSpider ID8174103

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6aR,9R,10aR)-3-[(1E)-1-Hepten-1-yl]-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-1-ol [German] [ACD/IUPAC Name]
(6aR,9R,10aR)-3-[(1E)-1-Hepten-1-yl]-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-1-ol [ACD/IUPAC Name]
(6aR,9R,10aR)-3-[(1E)-1-Heptén-1-yl]-9-(hydroxyméthyl)-6,6-diméthyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromén-1-ol [French] [ACD/IUPAC Name]
(6aR,9R,10aR)-3-[(1E)-hept-1-en-1-yl]-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-1-ol
181139-62-8 [RN]
6H-Dibenzo[b,d]pyran-9-methanol, 3-[(1E)-1-hepten-1-yl]-6a,7,8,9,10,10a-hexahydro-1-hydroxy-6,6-dimethyl-, (6aR,9R,10aR)- [ACD/Index Name]
AM-905
(6aR,9R,10aR)-3-((E)-Hept-1-enyl)-9-hydroxymethyl-6,6-dimethyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-1-ol

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

TJ6JD73J07 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 466.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 235.9±28.7 °C
Index of Refraction: 1.547
Molar Refractivity: 108.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.74
ACD/LogD (pH 5.5): 6.61
ACD/BCF (pH 5.5): 62730.28
ACD/KOC (pH 5.5): 94538.01
ACD/LogD (pH 7.4): 6.61
ACD/BCF (pH 7.4): 62389.52
ACD/KOC (pH 7.4): 94024.46
Polar Surface Area: 50 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 341.7±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) =  6.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-011  (Modified Grain method)
    Subcooled liquid VP: 1.19E-009 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):  0.07327
       log Kow used: 6.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18924 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-012  atm-m3/mole
   Group Method:   5.35E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.082E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.99  (KowWin est)
  Log Kaw used:  -9.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9625
   Biowin2 (Non-Linear Model)     :   0.9473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5765  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4852
   Biowin6 (MITI Non-Linear Model):   0.1987
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2336
 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-007 Pa (1.19E-009 mm Hg)
  Log Koa (Koawin est  ): 16.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.9 
       Octanol/air (Koa) model:  9.35E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 288.0007 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 295.6007 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.740 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.052 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.216E+005
      Log Koc:  5.085 

 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 = 4.029 (BCF = 1.068e+004)
       log Kow used: 6.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.072E+008  hours   (8.634E+006 days)
    Half-Life from Model Lake : 2.261E+009  hours   (9.419E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.06  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       0.00689         0.73         1000       
   Water     2.01            900          1000       
   Soil      33.8            1.8e+003     1000       
   Sediment  64.1            8.1e+003     0          
     Persistence Time: 3.34e+003 hr

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