ChemSpider 2D Image | N,N'-Bis[2-(1-cyclohexen-1-yl)ethyl]isophthalamide | C24H32N2O2

N,N'-Bis[2-(1-cyclohexen-1-yl)ethyl]isophthalamide

  • Molecular FormulaC24H32N2O2
  • Average mass380.523 Da
  • Monoisotopic mass380.246368 Da
  • ChemSpider ID885435

More details:

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

1,3-Benzenedicarboxamide, N1,N3-bis[2-(1-cyclohexen-1-yl)ethyl]- [ACD/Index Name]
N,N'-Bis[2-(1-cyclohexén-1-yl)éthyl]isophtalamide [French] [ACD/IUPAC Name]
N,N'-Bis[2-(1-cyclohexen-1-yl)ethyl]isophthalamid [German] [ACD/IUPAC Name]
N,N'-Bis[2-(1-cyclohexen-1-yl)ethyl]isophthalamide [ACD/IUPAC Name]
N,N'-Bis[2-(cyclohex-1-en-1-yl)ethyl]isophthalamide
1-N,3-N-bis[2-(cyclohexen-1-yl)ethyl]benzene-1,3-dicarboxamide
547722-87-2 [RN]
AC1LJOK2
AGN-PC-0JZKIG
AKOS003289368
More...

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

AK-968/40366931 [DBID]
ZINC00695684 [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: 618.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.7±3.0 kJ/mol
    Flash Point: 192.6±31.7 °C
    Index of Refraction: 1.560
    Molar Refractivity: 113.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.62
    ACD/LogD (pH 5.5): 4.52
    ACD/BCF (pH 5.5): 1606.40
    ACD/KOC (pH 5.5): 6860.39
    ACD/LogD (pH 7.4): 4.52
    ACD/BCF (pH 7.4): 1606.40
    ACD/KOC (pH 7.4): 6860.39
    Polar Surface Area: 58 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 350.7±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) =  6.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-013  (Modified Grain method)
    Subcooled liquid VP: 5.16E-011 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):  0.006971
       log Kow used: 6.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68428 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.69E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.409E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.75  (KowWin est)
  Log Kaw used:  -8.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9867
   Biowin2 (Non-Linear Model)     :   0.9520
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2498  (months      )
   Biowin4 (Primary Survey Model) :   3.7096  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2340
   Biowin6 (MITI Non-Linear Model):   0.0731
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6846
 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):  6.88E-009 Pa (5.16E-011 mm Hg)
  Log Koa (Koawin est  ): 15.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  436 
       Octanol/air (Koa) model:  440 
   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 = 208.3858 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.863E+005
      Log Koc:  5.270 

 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 = 4.496 (BCF = 3.133e+004)
       log Kow used: 6.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.69E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.485E+007  hours   (6.188E+005 days)
    Half-Life from Model Lake :  1.62E+008  hours   (6.751E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.92  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       0.00269         0.254        1000       
   Water     1.72            1.44e+003    1000       
   Soil      31.3            2.88e+003    1000       
   Sediment  67              1.3e+004     0          
     Persistence Time: 4.47e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement