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Search term: MF = 'C_{29}H_{38}N_{2}O_{3}'
ChemSpider 2D Image | 10a-{(E)-2-[4-(Heptyloxy)-3-methoxyphenyl]vinyl}-10,10-dimethyl-3,4,10,10a-tetrahydropyrimido[1,2-a]indol-2(1H)-one | C29H38N2O3

10a-{(E)-2-[4-(Heptyloxy)-3-methoxyphenyl]vinyl}-10,10-dimethyl-3,4,10,10a-tetrahydropyrimido[1,2-a]indol-2(1H)-one

  • Molecular FormulaC29H38N2O3
  • Average mass462.624 Da
  • Monoisotopic mass462.288239 Da
  • ChemSpider ID4756888

  • Double-bond stereo - Double-bond stereo

More details:

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

10a-{(E)-2-[4-(Heptyloxy)-3-methoxyphenyl]vinyl}-10,10-dimethyl-3,4,10,10a-tetrahydropyrimido[1,2-a]indol-2(1H)-on [German] [ACD/IUPAC Name]
10a-{(E)-2-[4-(Heptyloxy)-3-methoxyphenyl]vinyl}-10,10-dimethyl-3,4,10,10a-tetrahydropyrimido[1,2-a]indol-2(1H)-one [ACD/IUPAC Name]
10a-{(E)-2-[4-(Heptyloxy)-3-méthoxyphényl]vinyl}-10,10-diméthyl-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-[4-(heptyloxy)-3-methoxyphenyl]ethenyl]-3,4,10,10a-tetrahydro-10,10-dimethyl- [ACD/Index Name]
10a-[(E)-2-(4-heptoxy-3-methoxyphenyl)ethenyl]-10,10-dimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
10a-{(E)-2-[4-(heptyloxy)-3-methoxyphenyl]ethenyl}-10,10-dimethyl-3,4,10,10a-tetrahydropyrimido[1,2-a]indol-2(1H)-one

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 634.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.8±3.0 kJ/mol
    Flash Point: 337.6±31.5 °C
    Index of Refraction: 1.593
    Molar Refractivity: 137.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.20
    ACD/LogD (pH 5.5): 6.29
    ACD/BCF (pH 5.5): 35774.70
    ACD/KOC (pH 5.5): 63215.52
    ACD/LogD (pH 7.4): 6.30
    ACD/BCF (pH 7.4): 35834.73
    ACD/KOC (pH 7.4): 63321.59
    Polar Surface Area: 51 Å2
    Polarizability: 54.4±0.5 10-24cm3
    Surface Tension: 49.8±5.0 dyne/cm
    Molar Volume: 404.7±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) =  7.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-013  (Modified Grain method)
    Subcooled liquid VP: 5.11E-011 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):  0.0004919
       log Kow used: 7.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00079523 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.609E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.50  (KowWin est)
  Log Kaw used:  -9.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5366
   Biowin2 (Non-Linear Model)     :   0.4505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6257  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2141  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3108
   Biowin6 (MITI Non-Linear Model):   0.0351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6542
 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):  6.81E-009 Pa (5.11E-011 mm Hg)
  Log Koa (Koawin est  ): 17.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  440 
       Octanol/air (Koa) model:  4.93E+004 
   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 = 307.6905 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 315.2905 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   25.029 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   24.425 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    :  1.288E+006
      Log Koc:  6.110 

 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 = 4.131 (BCF = 1.352e+004)
       log Kow used: 7.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.271E+008  hours   (1.363E+007 days)
    Half-Life from Model Lake : 3.568E+009  hours   (1.487E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.00337         0.808        1000       
   Water     0.77            4.32e+003    1000       
   Soil      40.4            8.64e+003    1000       
   Sediment  58.8            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

    Click to predict properties on the Chemicalize site


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