ChemSpider 2D Image | 2-(3,4-Diethoxyphenyl)-1,3-bis(4-methylphenyl)imidazolidine | C27H32N2O2

2-(3,4-Diethoxyphenyl)-1,3-bis(4-methylphenyl)imidazolidine

  • Molecular FormulaC27H32N2O2
  • Average mass416.555 Da
  • Monoisotopic mass416.246368 Da
  • ChemSpider ID4102321

More details:

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

2-(3,4-Diethoxyphenyl)-1,3-bis(4-methylphenyl)imidazolidin [German] [ACD/IUPAC Name]
2-(3,4-Diethoxyphenyl)-1,3-bis(4-methylphenyl)imidazolidine [ACD/IUPAC Name]
2-(3,4-Diéthoxyphényl)-1,3-bis(4-méthylphényl)imidazolidine [French] [ACD/IUPAC Name]
Imidazolidine, 2-(3,4-diethoxyphenyl)-1,3-bis(4-methylphenyl)- [ACD/Index Name]
2-(3,4-Diethoxy-phenyl)-1,3-di-p-tolyl-imidazolidine
4-[1,3-bis(4-methylphenyl)imidazolidin-2-yl]-1,2-diethoxybenzene

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

A3648/0154816 [DBID]
ZINC04629025 [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: 586.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 161.2±27.3 °C
Index of Refraction: 1.586
Molar Refractivity: 126.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 8782.33
ACD/KOC (pH 5.5): 22116.44
ACD/LogD (pH 7.4): 5.58
ACD/BCF (pH 7.4): 10280.54
ACD/KOC (pH 7.4): 25889.36
Polar Surface Area: 25 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 377.0±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.85E-011  (Modified Grain method)
    Subcooled liquid VP: 1.17E-008 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):  0.01346
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00098914 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.42E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.011E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -6.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5119
   Biowin2 (Non-Linear Model)     :   0.1543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5031  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6879  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0037
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0650
 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):  1.56E-006 Pa (1.17E-008 mm Hg)
  Log Koa (Koawin est  ): 12.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92 
       Octanol/air (Koa) model:  1.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 333.6804 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.079 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.238E+006
      Log Koc:  6.093 

 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 = 4.037 (BCF = 1.09e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  8.42E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.419E+005  hours   (5913 days)
    Half-Life from Model Lake : 1.548E+006  hours   (6.452E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.93  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       0.00378         0.769        1000       
   Water     1.37            4.32e+003    1000       
   Soil      45.8            8.64e+003    1000       
   Sediment  52.8            3.89e+004    0          
     Persistence Time: 9.34e+003 hr

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