ChemSpider 2D Image | Sdz 64-412 | C28H28N2O3

Sdz 64-412

  • Molecular FormulaC28H28N2O3
  • Average mass440.534 Da
  • Monoisotopic mass440.209991 Da
  • ChemSpider ID140286

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

5-{4-[2-(3,4,5-Trimethoxyphenyl)ethyl]phenyl}-2,3-dihydroimidazo[2,1-a]isochinolin [German] [ACD/IUPAC Name]
5-{4-[2-(3,4,5-Triméthoxyphényl)éthyl]phényl}-2,3-dihydroimidazo[2,1-a]isoquinoléine [French] [ACD/IUPAC Name]
5-{4-[2-(3,4,5-Trimethoxyphenyl)ethyl]phenyl}-2,3-dihydroimidazo[2,1-a]isoquinoline [ACD/IUPAC Name]
Imidazo[2,1-a]isoquinoline, 2,3-dihydro-5-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]- [ACD/Index Name]
Sdz 64-412
115621-84-6 [RN]
115622-31-6 [RN]
5-(4'-(3,4,5-TRIMETHOXYPHENYLETHYL)PHENYL)-2,3-DIHYDROIMIDAZO[2,1-A]ISOQUINOLINE
5-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-2,3-dihydroimidazo[2,1-a]isoquinoline
5-{4-[2-(3,4,5-Trimethoxy-phenyl)-ethyl]-phenyl}-2,3-dihydro-imidazo[2,1-a]isoquinoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SDZ-64412 [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: 577.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.4±3.0 kJ/mol
    Flash Point: 302.8±32.9 °C
    Index of Refraction: 1.611
    Molar Refractivity: 129.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.43
    ACD/LogD (pH 5.5): 3.04
    ACD/BCF (pH 5.5): 39.97
    ACD/KOC (pH 5.5): 131.77
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 41.52
    ACD/KOC (pH 7.4): 136.87
    Polar Surface Area: 43 Å2
    Polarizability: 51.3±0.5 10-24cm3
    Surface Tension: 42.3±7.0 dyne/cm
    Molar Volume: 372.7±7.0 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) =  6.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.51E-012  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  0.002178
       log Kow used: 6.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00019625 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.733E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.90  (KowWin est)
  Log Kaw used:  -11.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0429
   Biowin2 (Non-Linear Model)     :   0.9905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9016  (months      )
   Biowin4 (Primary Survey Model) :   3.3064  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0049
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3800
 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):  1.69E-007 Pa (1.27E-009 mm Hg)
  Log Koa (Koawin est  ): 18.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.7 
       Octanol/air (Koa) model:  1.43E+006 
   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 = 270.4995 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.470 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  3.84E+007
      Log Koc:  7.584 

 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 = 4.615 (BCF = 4.121e+004)
       log Kow used: 6.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.679E+010  hours   (1.533E+009 days)
    Half-Life from Model Lake : 4.014E+011  hours   (1.672E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.80  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.02  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       8.17e-005       0.508        1000       
   Water     1.34            1.44e+003    1000       
   Soil      43.1            2.88e+003    1000       
   Sediment  55.6            1.3e+004     0          
     Persistence Time: 6.04e+003 hr

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