ChemSpider 2D Image | N-Mesityl-15-methyltetracyclo[6.6.2.0~2,7~.0~9,14~]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide | C27H27NO

N-Mesityl-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

  • Molecular FormulaC27H27NO
  • Average mass381.509 Da
  • Monoisotopic mass381.209259 Da
  • ChemSpider ID2365699

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

9,10-Ethanoanthracene-11-carboxamide, 9,10-dihydro-11-methyl-N-(2,4,6-trimethylphenyl)- [ACD/Index Name]
N-Mesityl-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-15-carboxamid [German] [ACD/IUPAC Name]
N-Mesityl-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide [ACD/IUPAC Name]
N-Mésityl-15-méthyltétracyclo[6.6.2.02,7.09,14]hexadéca-2,4,6,9,11,13-hexaène-15-carboxamide [French] [ACD/IUPAC Name]
(15-methyltetracyclo[6.6.2.0<2,7>.0<9,14>]hexadeca-2,4,6,9(14),10,12-hexaen-15-yl)-N-(2,4,6-trimethylphenyl)carboxamide
11-methyl-N-(2,4,6-trimethylphenyl)-9,10-dihydro-9,10-ethanoanthracene-11-carboxamide
311773-75-8 [RN]
AC1MJFLH
AGN-PC-0K9EZF
AKOS000590412
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1395/0062376 [DBID]
AG-205/36953170 [DBID]
BAS 00552016 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 543.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 333.3±15.1 °C
    Index of Refraction: 1.641
    Molar Refractivity: 118.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.75
    ACD/LogD (pH 5.5): 6.15
    ACD/BCF (pH 5.5): 27706.53
    ACD/KOC (pH 5.5): 52661.39
    ACD/LogD (pH 7.4): 6.15
    ACD/BCF (pH 7.4): 27727.10
    ACD/KOC (pH 7.4): 52700.49
    Polar Surface Area: 29 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 328.4±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.06E-012  (Modified Grain method)
    Subcooled liquid VP: 1.66E-009 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):  0.01008
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5985e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.512E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -9.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8655
   Biowin2 (Non-Linear Model)     :   0.8092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7155  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0066  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0214
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4980
 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):  2.21E-007 Pa (1.66E-009 mm Hg)
  Log Koa (Koawin est  ): 14.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.6 
       Octanol/air (Koa) model:  47.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.6521 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.874 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.66E+006
      Log Koc:  6.425 

 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 = 3.345 (BCF = 2214)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.06E+007  hours   (2.108E+006 days)
    Half-Life from Model Lake :  5.52E+008  hours   (2.3E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.0136          5.75         1000       
   Water     2.84            4.32e+003    1000       
   Soil      73.5            8.64e+003    1000       
   Sediment  23.7            3.89e+004    0          
     Persistence Time: 8.43e+003 hr

    Click to predict properties on the Chemicalize site


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