ChemSpider 2D Image | 1-(Dimethoxymethyl)-17-(2-phenylethyl)-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione | C29H27NO4

1-(Dimethoxymethyl)-17-(2-phenylethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

  • Molecular FormulaC29H27NO4
  • Average mass453.529 Da
  • Monoisotopic mass453.194000 Da
  • ChemSpider ID2132879

More details:

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

1-(Dimethoxymethyl)-17-(2-phenylethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16,18-dion [German] [ACD/IUPAC Name]
1-(Dimethoxymethyl)-17-(2-phenylethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione [ACD/IUPAC Name]
1-(Diméthoxyméthyl)-17-(2-phényléthyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadéca-2,4,6,9,11,13-hexaène-16,18-dione [French] [ACD/IUPAC Name]
1-(dimethoxymethyl)-17-(2-phenylethyl)-17-azapentacyclo[6.6.5.0<2,7>.0<9,14>.0<15,19>]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione
1-(dimethoxymethyl)-17-(2-phenylethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (non-preferred name)
328009-62-7 [RN]
9-(dimethoxymethyl)-13-(2-phenylethyl)-9,10-dihydro-12,14-dioxo-9,10-[3,4]pyrrolidinoanthracene
HWNAFGOHPZGKRI-UHFFFAOYSA-N

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

AG-205/36409033 [DBID]
BAS 00394066 [DBID]
ChemDiv1_022189 [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: 622.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.2±3.0 kJ/mol
    Flash Point: 330.4±31.5 °C
    Index of Refraction: 1.631
    Molar Refractivity: 127.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.25
    ACD/LogD (pH 5.5): 5.37
    ACD/BCF (pH 5.5): 7050.32
    ACD/KOC (pH 5.5): 19776.01
    ACD/LogD (pH 7.4): 5.37
    ACD/BCF (pH 7.4): 7050.32
    ACD/KOC (pH 7.4): 19776.01
    Polar Surface Area: 56 Å2
    Polarizability: 50.7±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 358.7±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-014  (Modified Grain method)
    Subcooled liquid VP: 6.96E-012 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):  2.685
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0051822 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.39E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.534E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -12.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1096
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8398  (months      )
   Biowin4 (Primary Survey Model) :   2.8883  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5008
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4583
 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):  9.28E-010 Pa (6.96E-012 mm Hg)
  Log Koa (Koawin est  ): 15.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.23E+003 
       Octanol/air (Koa) model:  1.11E+003 
   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 =  63.6958 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.015 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.569E+005
      Log Koc:  5.196 

 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 = 1.754 (BCF = 56.78)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  8.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.486E+011  hours   (6.192E+009 days)
    Half-Life from Model Lake : 1.621E+012  hours   (6.755E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.00937         4.03         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.412           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

    Click to predict properties on the Chemicalize site


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