ChemSpider 2D Image | {2-[4-(Diethylamino)phenyl]-1,3-imidazolidinediyl}bis(phenylmethanone) | C27H29N3O2

{2-[4-(Diethylamino)phenyl]-1,3-imidazolidinediyl}bis(phenylmethanone)

  • Molecular FormulaC27H29N3O2
  • Average mass427.538 Da
  • Monoisotopic mass427.225983 Da
  • ChemSpider ID1236898

More details:






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

{2-[4-(Diethylamino)phenyl]-1,3-imidazolidindiyl}bis(phenylmethanon) [German] [ACD/IUPAC Name]
{2-[4-(Diethylamino)phenyl]-1,3-imidazolidinediyl}bis(phenylmethanone) [ACD/IUPAC Name]
{2-[4-(Diéthylamino)phényl]-1,3-imidazolidinediyl}bis(phénylméthanone) [French] [ACD/IUPAC Name]
Methanone, 1,1'-[2-[4-(diethylamino)phenyl]-1,3-imidazolidinediyl]bis[1-phenyl- [ACD/Index Name]
[3-Benzoyl-2-(4-diethylamino-phenyl)-imidazolidin-1-yl]-phenyl-methanone
[3-benzoyl-2-[4-(diethylamino)phenyl]imidazolidin-1-yl]-phenylmethanone
[4-(1,3-dibenzoylimidazolidin-2-yl)phenyl]diethylamine
{2-[4-(diethylamino)phenyl]imidazolidine-1,3-diyl}bis(phenylmethanone)
2-[4-(diethylamino)phenyl]-3-(phenylcarbonyl)imidazolidinyl phenyl ketone
312510-51-3 [RN]
More...

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

A1942/0081599 [DBID]
ChemDiv1_020916 [DBID]
EU-0037178 [DBID]
ZINC01420850 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 628.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 272.5±23.9 °C
Index of Refraction: 1.631
Molar Refractivity: 128.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 13.69
ACD/KOC (pH 5.5): 102.29
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 186.38
ACD/KOC (pH 7.4): 1392.83
Polar Surface Area: 44 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 360.1±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.57E-013  (Modified Grain method)
    Subcooled liquid VP: 1.93E-010 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):  3.098
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53186 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.193E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -10.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0152
   Biowin2 (Non-Linear Model)     :   0.9758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9351  (months      )
   Biowin4 (Primary Survey Model) :   3.3635  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1470
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5883
 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):  2.57E-008 Pa (1.93E-010 mm Hg)
  Log Koa (Koawin est  ): 13.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  117 
       Octanol/air (Koa) model:  15.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 254.5221 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.033E+005
      Log Koc:  5.014 

 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 = 1.846 (BCF = 70.08)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.566E+009  hours   (6.526E+007 days)
    Half-Life from Model Lake : 1.709E+010  hours   (7.119E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.0145          1.01         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  0.65            1.3e+004     0          
     Persistence Time: 2.03e+003 hr




                    

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