ChemSpider 2D Image | ONT-093 | C32H38N4O

ONT-093

  • Molecular FormulaC32H38N4O
  • Average mass494.670 Da
  • Monoisotopic mass494.304565 Da
  • ChemSpider ID4953358

  • Double-bond stereo - Double-bond stereo

More details:

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

216227-54-2 [RN]
4,4'-(2-{4-[(1E)-3-Ethoxy-1-propen-1-yl]phenyl}-1H-imidazol-4,5-diyl)bis(N-isopropylanilin) [German] [ACD/IUPAC Name]
4,4'-(2-{4-[(1E)-3-Ethoxy-1-propen-1-yl]phenyl}-1H-imidazole-4,5-diyl)bis(N-isopropylaniline) [ACD/IUPAC Name]
4,4'-(2-{4-[(1E)-3-Éthoxy-1-propén-1-yl]phényl}-1H-imidazole-4,5-diyl)bis(N-isopropylaniline) [French] [ACD/IUPAC Name]
4,4'-(2-{4-[(1E)-3-Ethoxyprop-1-en-1-yl]phenyl}-1H-imidazole-4,5-diyl)bis(N-isopropylaniline)
4,4'-(2-{4-[(1E)-3-ethoxyprop-1-en-1-yl]phenyl}-1H-imidazole-4,5-diyl)bis[N-(propan-2-yl)aniline]
Benzenamine, 4,4'-[2-[4-[(1E)-3-ethoxy-1-propen-1-yl]phenyl]-1H-imidazole-4,5-diyl]bis[N-(1-methylethyl)- [ACD/Index Name]
ONT-093
T5M CNJ BR D1U2O2& DR DMY1&1& ER DMY1&1 &&E Form [WLN]
(E)-4,4'-(2-(4-(3-ethoxyprop-1-en-1-yl)phenyl)-1H-imidazole-4,5-diyl)bis(N-isopropylaniline)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ONT 093 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 698.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.2±3.0 kJ/mol
Flash Point: 376.0±31.5 °C
Index of Refraction: 1.628
Molar Refractivity: 157.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 8.71
ACD/LogD (pH 5.5): 5.87
ACD/BCF (pH 5.5): 6594.06
ACD/KOC (pH 5.5): 6087.90
ACD/LogD (pH 7.4): 7.35
ACD/BCF (pH 7.4): 199270.61
ACD/KOC (pH 7.4): 183974.70
Polar Surface Area: 62 Å2
Polarizability: 62.3±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 442.9±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) =  7.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  730.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-017  (Modified Grain method)
    Subcooled liquid VP: 2.59E-014 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):  0.0003242
       log Kow used: 7.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00046607 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.449E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.47  (KowWin est)
  Log Kaw used:  -14.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3028
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8274  (months      )
   Biowin4 (Primary Survey Model) :   2.9075  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9629
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9466
 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):  3.45E-012 Pa (2.59E-014 mm Hg)
  Log Koa (Koawin est  ): 22.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E+005 
       Octanol/air (Koa) model:  4.47E+009 
   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 = 205.1581 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 212.7581 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.626 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.603 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (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    :  7.917E+006
      Log Koc:  6.899 

 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 = 4.168 (BCF = 1.472e+004)
       log Kow used: 7.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.28E+013  hours   (1.367E+012 days)
    Half-Life from Model Lake : 3.578E+014  hours   (1.491E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.00423         0.955        1000       
   Water     1.31            1.44e+003    1000       
   Soil      37              2.88e+003    1000       
   Sediment  61.7            1.3e+004     0          
     Persistence Time: 5.41e+003 hr

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