ChemSpider 2D Image | (3-Methyl-2,5-dioxo-1-imidazolidinyl)methyl 5-(1-methyl-4-piperidinylidene)-5H-dibenzo[a,d][7]annulene-3-carboxylate | C27H27N3O4

(3-Methyl-2,5-dioxo-1-imidazolidinyl)methyl 5-(1-methyl-4-piperidinylidene)-5H-dibenzo[a,d][7]annulene-3-carboxylate

  • Molecular FormulaC27H27N3O4
  • Average mass457.521 Da
  • Monoisotopic mass457.200165 Da
  • ChemSpider ID128784

More details:

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

(3-Methyl-2,5-dioxo-1-imidazolidinyl)methyl 5-(1-methyl-4-piperidinylidene)-5H-dibenzo[a,d][7]annulene-3-carboxylate [ACD/IUPAC Name]
(3-Methyl-2,5-dioxo-1-imidazolidinyl)methyl-5-(1-methyl-4-piperidinyliden)-5H-dibenzo[a,d][7]annulen-3-carboxylat [German] [ACD/IUPAC Name]
5-(1-Méthyl-4-pipéridinylidène)-5H-dibenzo[a,d][7]annulène-3-carboxylate de (3-méthyl-2,5-dioxo-1-imidazolidinyl)méthyle [French] [ACD/IUPAC Name]
5H-Dibenzo(a,d)cycloheptene-3-carboxylic acid, 5-(1-methyl-4-piperidinylidene)-, (3-methyl-2,5-dioxo-1-imidazolidinyl)methyl ester, (-)-
5H-Dibenzo[a,d]cycloheptene-3-carboxylic acid, 5-(1-methyl-4-piperidinylidene)-, (3-methyl-2,5-dioxo-1-imidazolidinyl)methyl ester [ACD/Index Name]
(3-Methyl-2,5-dioxo-1-imidazolidin-1-yl)methyl-5-(1-methyl-4-piperidinylidene)-5H-dibenzo(a,d)cycloheptene-3-carboxylate
(3-METHYL-2,5-DIOXO-1-IMIDAZOLIDIN-1-YL)METHYL-5-(1-METHYL-PIPERIDIN-4-YLIDENE)-5H-DIBENZO(A,D) CYCLOHEPTENE-3-CARBOXYLATE
(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl 2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylate
89149-85-9 [RN]
CID 145990

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

L 646462 [DBID]
L-646462 [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: 642.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 342.3±34.3 °C
Index of Refraction: 1.636
Molar Refractivity: 127.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.60
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 1.67
ACD/KOC (pH 5.5): 7.31
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 40.03
ACD/KOC (pH 7.4): 175.44
Polar Surface Area: 70 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 355.3±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.06E-015  (Modified Grain method)
    Subcooled liquid VP: 4.71E-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):  0.2256
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.079892 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.884E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -13.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4986
   Biowin2 (Non-Linear Model)     :   0.1636
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0735  (months      )
   Biowin4 (Primary Survey Model) :   3.1286  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1774
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5495
 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):  6.28E-010 Pa (4.71E-012 mm Hg)
  Log Koa (Koawin est  ): 17.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.78E+003 
       Octanol/air (Koa) model:  1.01E+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 = 381.8651 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.167 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    66.090004 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.970 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    :  2.233E+005
      Log Koc:  5.349 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.435E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.530  years  
  Kb Half-Life at pH 7:      15.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.701 (BCF = 502.5)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.028E+011  hours   (3.345E+010 days)
    Half-Life from Model Lake : 8.758E+012  hours   (3.649E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.0019          0.257        1000       
   Water     9.05            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  7.41            1.3e+004     0          
     Persistence Time: 2.55e+003 hr

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