ChemSpider 2D Image | 10a-[(E)-2-{3-Ethoxy-4-[(4-methylbenzyl)oxy]phenyl}vinyl]-8,10,10-trimethyl-3,4,10,10a-tetrahydropyrimido[1,2-a]indol-2(1H)-one | C32H36N2O3

10a-[(E)-2-{3-Ethoxy-4-[(4-methylbenzyl)oxy]phenyl}vinyl]-8,10,10-trimethyl-3,4,10,10a-tetrahydropyrimido[1,2-a]indol-2(1H)-one

  • Molecular FormulaC32H36N2O3
  • Average mass496.640 Da
  • Monoisotopic mass496.272583 Da
  • ChemSpider ID4848736

  • Double-bond stereo - Double-bond stereo

More details:

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

10a-[(E)-2-{3-Ethoxy-4-[(4-methylbenzyl)oxy]phenyl}vinyl]-8,10,10-trimethyl-3,4,10,10a-tetrahydropyrimido[1,2-a]indol-2(1H)-on [German] [ACD/IUPAC Name]
10a-[(E)-2-{3-Ethoxy-4-[(4-methylbenzyl)oxy]phenyl}vinyl]-8,10,10-trimethyl-3,4,10,10a-tetrahydropyrimido[1,2-a]indol-2(1H)-one [ACD/IUPAC Name]
10a-[(E)-2-{3-Éthoxy-4-[(4-méthylbenzyl)oxy]phényl}vinyl]-8,10,10-triméthyl-3,4,10,10a-tétrahydropyrimido[1,2-a]indol-2(1H)-one [French] [ACD/IUPAC Name]
Pyrimido[1,2-a]indol-2(1H)-one, 10a-[(E)-2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-3,4,10,10a-tetrahydro-8,10,10-trimethyl- [ACD/Index Name]
10a-[(E)-2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
898920-82-6 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 692.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.5±3.0 kJ/mol
    Flash Point: 372.8±31.5 °C
    Index of Refraction: 1.634
    Molar Refractivity: 147.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.12
    ACD/LogD (pH 5.5): 5.88
    ACD/BCF (pH 5.5): 17424.46
    ACD/KOC (pH 5.5): 37720.15
    ACD/LogD (pH 7.4): 5.89
    ACD/BCF (pH 7.4): 17541.33
    ACD/KOC (pH 7.4): 37973.13
    Polar Surface Area: 51 Å2
    Polarizability: 58.6±0.5 10-24cm3
    Surface Tension: 54.6±5.0 dyne/cm
    Molar Volume: 413.9±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) =  7.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-015  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  0.0001509
       log Kow used: 7.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0001351 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.17E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.455E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.84  (KowWin est)
  Log Kaw used:  -11.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5213
   Biowin2 (Non-Linear Model)     :   0.2025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1024  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7589  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0140
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4241
 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):  3.43E-010 Pa (2.57E-012 mm Hg)
  Log Koa (Koawin est  ): 19.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E+003 
       Octanol/air (Koa) model:  4.53E+006 
   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 = 309.1152 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 316.7151 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.913 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   24.316 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   785.828 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  6.365E+006
      Log Koc:  6.804 

 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 = 3.656 (BCF = 4525)
       log Kow used: 7.84 (estimated)

 Volatilization from Water:
    Henry LC:  9.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.423E+010  hours   (5.929E+008 days)
    Half-Life from Model Lake : 1.552E+011  hours   (6.468E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00326         0.805        1000       
   Water     0.749           4.32e+003    1000       
   Soil      40.6            8.64e+003    1000       
   Sediment  58.7            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

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