ChemSpider 2D Image | AMG-1 | C23H30O2

AMG-1

  • Molecular FormulaC23H30O2
  • Average mass338.483 Da
  • Monoisotopic mass338.224579 Da
  • ChemSpider ID9006174
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(6aR,10aR)-3-(1-Heptin-1-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol [German] [ACD/IUPAC Name]
(6aR,10aR)-3-(1-Heptyn-1-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol [ACD/IUPAC Name]
(6aR,10aR)-3-(1-Heptyn-1-yl)-6,6,9-triméthyl-6a,7,10,10a-tétrahydro-6H-benzo[c]chromén-1-ol [French] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-1-ol, 3-(1-heptyn-1-yl)-6a,7,10,10a-tetrahydro-6,6,9-trimethyl-, (6aR,10aR)- [ACD/Index Name]
AMG-1 [Wiki]
(6aR,10aR)-3-(hept-1-yn-1-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol
(6aR,10aR)-3-(hept-1-ynyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol
(6aR,10aR)-3-hept-1-ynyl-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol
CHEMBL279147

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

Density: 1.1±0.1 g/cm3
Boiling Point: 419.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 163.4±23.0 °C
Index of Refraction: 1.573
Molar Refractivity: 102.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.97
ACD/LogD (pH 5.5): 7.52
ACD/BCF (pH 5.5): 306486.31
ACD/KOC (pH 5.5): 294251.72
ACD/LogD (pH 7.4): 7.51
ACD/BCF (pH 7.4): 301192.19
ACD/KOC (pH 7.4): 289168.91
Polar Surface Area: 29 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 46.5±5.0 dyne/cm
Molar Volume: 310.7±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) =  7.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-009  (Modified Grain method)
    Subcooled liquid VP: 1.63E-007 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):  0.005309
       log Kow used: 7.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0060077 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.987E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.86  (KowWin est)
  Log Kaw used:  -5.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8133
   Biowin2 (Non-Linear Model)     :   0.8866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4608  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2963
   Biowin6 (MITI Non-Linear Model):   0.0858
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3178
 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):  2.17E-005 Pa (1.63E-007 mm Hg)
  Log Koa (Koawin est  ): 13.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  13.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.833 
       Mackay model           :  0.917 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 335.9243 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.925 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.035999 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.346 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.875 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.081E+006
      Log Koc:  6.318 

 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 = 3.626 (BCF = 4223)
       log Kow used: 7.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.315E+004  hours   (1381 days)
    Half-Life from Model Lake : 3.617E+005  hours   (1.507E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00528         0.348        1000       
   Water     1.93            900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.7            8.1e+003     0          
     Persistence Time: 3.1e+003 hr




                    

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