ChemSpider 2D Image | Taxamairin A | C21H22O4

Taxamairin A

  • Molecular FormulaC21H22O4
  • Average mass338.397 Da
  • Monoisotopic mass338.151794 Da
  • ChemSpider ID115549

More details:






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

1H-Dibenzo(a,d)cycloheptene-2,10-dione, 6-hydroxy-7-methoxy-1,1-dimethyl-8-(1-methylethyl)-
1H-Dibenzo[a,d]cycloheptene-2,10-dione, 6-hydroxy-7-methoxy-1,1-dimethyl-8-(1-methylethyl)- [ACD/Index Name]
6-Hydroxy-8-isopropyl-7-methoxy-1,1-dimethyl-1H-dibenzo[a,d][7]annulen-2,10-dion [German] [ACD/IUPAC Name]
6-Hydroxy-8-isopropyl-7-methoxy-1,1-dimethyl-1H-dibenzo[a,d][7]annulene-2,10-dione [ACD/IUPAC Name]
6-Hydroxy-8-isopropyl-7-méthoxy-1,1-diméthyl-1H-dibenzo[a,d][7]annulène-2,10-dione [French] [ACD/IUPAC Name]
Taxamairin A
110300-76-0 [RN]
1H-Dibenzo(a,d)cycloheptene-2,10-dione, 6-hydroxy-7-methyoxy-1,1-dimethyl-8-(1-methylethyl)-
Taxamairin-A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 599.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 215.4±23.6 °C
Index of Refraction: 1.608
Molar Refractivity: 94.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 252.10
ACD/KOC (pH 5.5): 1820.64
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 198.71
ACD/KOC (pH 7.4): 1435.06
Polar Surface Area: 64 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 274.2±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-010  (Modified Grain method)
    Subcooled liquid VP: 1.96E-008 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):  1.561
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80475 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.016E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -12.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7186
   Biowin2 (Non-Linear Model)     :   0.3336
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1177  (months      )
   Biowin4 (Primary Survey Model) :   3.2099  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2932
   Biowin6 (MITI Non-Linear Model):   0.0588
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8919
 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):  2.61E-006 Pa (1.96E-008 mm Hg)
  Log Koa (Koawin est  ): 16.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15 
       Octanol/air (Koa) model:  1.53E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.3016 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.915 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.895000 E-17 cm3/molecule-sec
      Half-Life =     0.116 Days (at 7E11 mol/cm3)
      Half-Life =      2.780 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4951
      Log Koc:  3.695 

 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 = 1.768 (BCF = 58.57)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.381E+011  hours   (5.753E+009 days)
    Half-Life from Model Lake : 1.506E+012  hours   (6.277E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       2.14e-006       1.1          1000       
   Water     8.06            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.98            1.3e+004     0          
     Persistence Time: 3.01e+003 hr




                    

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