ChemSpider 2D Image | 4-(2,2-Dimethyl-4-oxo-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenyl acetate | C28H27NO4

4-(2,2-Dimethyl-4-oxo-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenyl acetate

  • Molecular FormulaC28H27NO4
  • Average mass441.518 Da
  • Monoisotopic mass441.194000 Da
  • ChemSpider ID2373222

More details:

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

4-(2,2-Dimethyl-4-oxo-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenyl acetate [ACD/IUPAC Name]
4-(2,2-Dimethyl-4-oxo-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 4-(2,2-diméthyl-4-oxo-1,2,3,4,5,6-hexahydrobenzo[a]phénanthridin-5-yl)-2-méthoxyphényle [French] [ACD/IUPAC Name]
Benzo[a]phenanthridin-4(1H)-one, 5-[4-(acetyloxy)-3-methoxyphenyl]-2,3,5,6-tetrahydro-2,2-dimethyl- [ACD/Index Name]
[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)-2-methoxyphenyl] acetate
311331-59-6 [RN]
4-(2,2-dimethyl-4-oxo(1,2,3,5,6-pentahydrobenzo[a]phenanthridin-5-yl))-2-methoxyphenyl acetate
Acetic acid 4-(2,2-dimethyl-4-oxo-1,2,3,4,5,6-hexahydro-benzo[a]phenanthridin-5-yl)-2-methoxy-phenyl ester
CXBANNODYSUWHE-UHFFFAOYSA-N

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

A1155/0054039 [DBID]
AG-205/36484021 [DBID]
BAS 00829631 [DBID]
ChemDiv1_025322 [DBID]
EU-0051334 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 605.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.0±3.0 kJ/mol
    Flash Point: 320.0±31.5 °C
    Index of Refraction: 1.654
    Molar Refractivity: 127.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 5.56
    ACD/BCF (pH 5.5): 9858.64
    ACD/KOC (pH 5.5): 25138.57
    ACD/LogD (pH 7.4): 5.56
    ACD/BCF (pH 7.4): 9860.47
    ACD/KOC (pH 7.4): 25143.23
    Polar Surface Area: 65 Å2
    Polarizability: 50.5±0.5 10-24cm3
    Surface Tension: 56.6±5.0 dyne/cm
    Molar Volume: 347.3±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.82E-013  (Modified Grain method)
    Subcooled liquid VP: 2.23E-010 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):  0.02799
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0029434 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.623E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -12.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4326
   Biowin2 (Non-Linear Model)     :   0.2657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9360  (months      )
   Biowin4 (Primary Survey Model) :   3.2328  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0705
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2021
 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):  2.97E-008 Pa (2.23E-010 mm Hg)
  Log Koa (Koawin est  ): 18.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  101 
       Octanol/air (Koa) model:  5.58E+005 
   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 = 279.3095 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.572 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  4.837E+005
      Log Koc:  5.685 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.480E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.460  days   
  Kb Half-Life at pH 7:      94.598  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.609 (BCF = 4069)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.874E+011  hours   (1.198E+010 days)
    Half-Life from Model Lake : 3.136E+012  hours   (1.307E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       8.57e-005       0.232        1000       
   Water     3.68            1.44e+003    1000       
   Soil      58.3            2.88e+003    1000       
   Sediment  38              1.3e+004     0          
     Persistence Time: 4.44e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement