ChemSpider 2D Image | N,N'-1,4-Cyclohexanediylbis[3-(4-nitrophenyl)acrylamide] | C24H24N4O6

N,N'-1,4-Cyclohexanediylbis[3-(4-nitrophenyl)acrylamide]

  • Molecular FormulaC24H24N4O6
  • Average mass464.471 Da
  • Monoisotopic mass464.169586 Da
  • ChemSpider ID3651309

More details:

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

2-Propenamide, N,N'-1,4-cyclohexanediylbis[3-(4-nitrophenyl)- [ACD/Index Name]
N,N'-1,4-Cyclohexandiylbis[3-(4-nitrophenyl)acrylamid] [German] [ACD/IUPAC Name]
N,N'-1,4-Cyclohexanediylbis[3-(4-nitrophenyl)acrylamide] [ACD/IUPAC Name]
N,N'-1,4-Cyclohexanediylbis[3-(4-nitrophényl)acrylamide] [French] [ACD/IUPAC Name]
3-{4-nitrophenyl}-N-{4-[(3-{4-nitrophenyl}acryloyl)amino]cyclohexyl}acrylamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 745.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.6±3.0 kJ/mol
Flash Point: 404.4±32.9 °C
Index of Refraction: 1.638
Molar Refractivity: 124.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 154.08
ACD/KOC (pH 5.5): 1281.17
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 154.08
ACD/KOC (pH 7.4): 1281.17
Polar Surface Area: 150 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 64.7±5.0 dyne/cm
Molar Volume: 345.9±5.0 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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  722.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-017  (Modified Grain method)
    Subcooled liquid VP: 4.11E-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):  0.4355
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3035 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.017E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -17.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3366
   Biowin2 (Non-Linear Model)     :   0.0384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7251  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5973
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1865
 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):  5.48E-012 Pa (4.11E-014 mm Hg)
  Log Koa (Koawin est  ): 20.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.47E+005 
       Octanol/air (Koa) model:  1.09E+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 =  80.6576 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  85.9776 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.591 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.493 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 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    :  5.731E+004
      Log Koc:  4.758 

 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 = 2.052 (BCF = 112.8)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.155E+015  hours   (2.565E+014 days)
    Half-Life from Model Lake : 6.715E+016  hours   (2.798E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       1.99e-005       2.56         1000       
   Water     4.66            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.616           3.89e+004    0          
     Persistence Time: 7.67e+003 hr

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