ChemSpider 2D Image | 2-[4-(Diethylamino)benzylidene]-N,N'-bis(1-phenylethyl)malonamide | C30H35N3O2

2-[4-(Diethylamino)benzylidene]-N,N'-bis(1-phenylethyl)malonamide

  • Molecular FormulaC30H35N3O2
  • Average mass469.618 Da
  • Monoisotopic mass469.272919 Da
  • ChemSpider ID3552489

More details:

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

2-[4-(Diethylamino)benzyliden]-N,N'-bis(1-phenylethyl)malonamid [German] [ACD/IUPAC Name]
2-[4-(Diethylamino)benzylidene]-N,N'-bis(1-phenylethyl)malonamide [ACD/IUPAC Name]
2-[4-(Diéthylamino)benzylidène]-N,N'-bis(1-phényléthyl)malonamide [French] [ACD/IUPAC Name]
Propanediamide, 2-[[4-(diethylamino)phenyl]methylene]-N1,N3-bis(1-phenylethyl)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 731.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.7±3.0 kJ/mol
Flash Point: 396.1±32.9 °C
Index of Refraction: 1.609
Molar Refractivity: 145.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2607.01
ACD/KOC (pH 5.5): 8666.37
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3854.76
ACD/KOC (pH 7.4): 12814.21
Polar Surface Area: 61 Å2
Polarizability: 57.5±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 418.5±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) =  6.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-016  (Modified Grain method)
    Subcooled liquid VP: 4.41E-013 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):  0.005661
       log Kow used: 6.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94352 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.21E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.268E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.20  (KowWin est)
  Log Kaw used:  -14.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9952
   Biowin2 (Non-Linear Model)     :   0.9568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8421  (months      )
   Biowin4 (Primary Survey Model) :   3.3028  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3144
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5478
 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):  5.88E-011 Pa (4.41E-013 mm Hg)
  Log Koa (Koawin est  ): 20.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.1E+004 
       Octanol/air (Koa) model:  1.53E+008 
   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 = 202.6310 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  5.308E+006
      Log Koc:  6.725 

 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 = 4.075 (BCF = 1.189e+004)
       log Kow used: 6.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.043E+013  hours   (8.513E+011 days)
    Half-Life from Model Lake : 2.229E+014  hours   (9.287E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.84  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.07  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       0.000658        1.16         1000       
   Water     2.01            1.44e+003    1000       
   Soil      47              2.88e+003    1000       
   Sediment  51              1.3e+004     0          
     Persistence Time: 5.42e+003 hr

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