ChemSpider 2D Image | N,N,N',N'-Tetraallylisophthalamide | C20H24N2O2

N,N,N',N'-Tetraallylisophthalamide

  • Molecular FormulaC20H24N2O2
  • Average mass324.417 Da
  • Monoisotopic mass324.183777 Da
  • ChemSpider ID582120

More details:

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

1,3-Benzenedicarboxamide, N1,N1,N3,N3-tetra-2-propen-1-yl- [ACD/Index Name]
N,N,N',N'-tetra(prop-2-en-1-yl)benzene-1,3-dicarboxamide
N,N,N',N'-Tétraallylisophtalamide [French] [ACD/IUPAC Name]
N,N,N',N'-Tetraallylisophthalamid [German] [ACD/IUPAC Name]
N,N,N',N'-Tetraallylisophthalamide [ACD/IUPAC Name]
N,N,N',N'-Tetraallyl-isophthalamide
[3-(N,N-diprop-2-enylcarbamoyl)phenyl]-N,N-diprop-2-enylcarboxamide
1,3-benzenedicarboxamide, N,N,N',N'-tetra-2-propenyl-
1-N,1-N,3-N,3-N-tetrakis(prop-2-enyl)benzene-1,3-dicarboxamide
MFCD01212514

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

BAS 00624596 [DBID]
ZINC00029334 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 495.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 209.4±21.1 °C
    Index of Refraction: 1.546
    Molar Refractivity: 99.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.51
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 79.02
    ACD/KOC (pH 5.5): 794.38
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 79.02
    ACD/KOC (pH 7.4): 794.38
    Polar Surface Area: 41 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 39.4±3.0 dyne/cm
    Molar Volume: 312.4±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.44E-009  (Modified Grain method)
    Subcooled liquid VP: 3.31E-007 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):  32.66
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4268 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.97E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.724E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -8.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0134
   Biowin2 (Non-Linear Model)     :   0.9778
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3738  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7905  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3050
   Biowin6 (MITI Non-Linear Model):   0.0739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4597
 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):  4.41E-005 Pa (3.31E-007 mm Hg)
  Log Koa (Koawin est  ): 11.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.068 
       Octanol/air (Koa) model:  0.0427 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.711 
       Mackay model           :  0.845 
       Octanol/air (Koa) model:  0.773 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.1379 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.844 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.800000 E-17 cm3/molecule-sec
      Half-Life =     0.239 Days (at 7E11 mol/cm3)
      Half-Life =      5.730 Hrs
   Fraction sorbed to airborne particulates (phi): 0.778 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7677
      Log Koc:  3.885 

 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 = 1.492 (BCF = 31.06)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  9.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.058E+007  hours   (4.407E+005 days)
    Half-Life from Model Lake : 1.154E+008  hours   (4.808E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       0.00316         1.3          1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.228           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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