ChemSpider 2D Image | AM-1714 | C22H26O4

AM-1714

  • Molecular FormulaC22H26O4
  • Average mass354.439 Da
  • Monoisotopic mass354.183105 Da
  • ChemSpider ID8126097

More details:






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

1,9-Dihydroxy-3-(2-methyl-2-octanyl)-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
1,9-Dihydroxy-3-(2-methyl-2-octanyl)-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
1,9-Dihydroxy-3-(2-méthyl-2-octanyl)-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
1,9-dihydroxy-3-(2-methyloctan-2-yl)-6H-benzo[c]chromen-6-one
335371-37-4 [RN]
6H-Dibenzo[b,d]pyran-6-one, 3-(1,1-dimethylheptyl)-1,9-dihydroxy- [ACD/Index Name]
AM-1714 [Wiki]
E3OY6PCU04
1,9-dihydroxy-3-(1',1'-dimethylheptyl)-6H-benzo[c]chromene-6-one
CHEMBL429797
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 557.7±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: 194.6±23.6 °C
Index of Refraction: 1.588
Molar Refractivity: 100.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.83
ACD/LogD (pH 5.5): 7.06
ACD/BCF (pH 5.5): 136926.19
ACD/KOC (pH 5.5): 164833.25
ACD/LogD (pH 7.4): 6.80
ACD/BCF (pH 7.4): 75167.56
ACD/KOC (pH 7.4): 90487.53
Polar Surface Area: 67 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 299.7±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-013  (Modified Grain method)
    Subcooled liquid VP: 6.59E-011 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):  0.01193
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010496 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.728E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -10.676  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9091
   Biowin2 (Non-Linear Model)     :   0.9819
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7551  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7603  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4869
   Biowin6 (MITI Non-Linear Model):   0.2538
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0685
 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):  8.79E-009 Pa (6.59E-011 mm Hg)
  Log Koa (Koawin est  ): 16.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  341 
       Octanol/air (Koa) model:  1.28E+004 
   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 = 114.4596 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.121 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    :  7.428E+005
      Log Koc:  5.871 

 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 = 3.951 (BCF = 8937)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.136E+009  hours   (8.901E+007 days)
    Half-Life from Model Lake :  2.33E+010  hours   (9.71E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  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       0.0506          2.24         1000       
   Water     6.54            360          1000       
   Soil      43.2            720          1000       
   Sediment  50.2            3.24e+003    0          
     Persistence Time: 1.13e+003 hr




                    

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