ChemSpider 2D Image | N,N'-1,2-Cyclohexanediyldi(2-furamide) | C16H18N2O4

N,N'-1,2-Cyclohexanediyldi(2-furamide)

  • Molecular FormulaC16H18N2O4
  • Average mass302.325 Da
  • Monoisotopic mass302.126648 Da
  • ChemSpider ID566829

More details:

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

2-Furancarboxamide, N,N'-1,2-cyclohexanediylbis- [ACD/Index Name]
N,N'-1,2-Cyclohexandiyldi(2-furamid) [German] [ACD/IUPAC Name]
N,N'-1,2-Cyclohexanediyldi(2-furamide) [ACD/IUPAC Name]
N,N'-1,2-Cyclohexanediyldi(2-furamide) [French] [ACD/IUPAC Name]
N,N'-Cyclohexane-1,2-diyldi(2-furamide)
2-furyl-N-[2-(2-furylcarbonylamino)cyclohexyl]carboxamide
431977-39-8 [RN]
AC1LCLRF
AGN-PC-0JUE3R
ARONIS000590
More...

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

AN-329/40826218 [DBID]
BAS 03380724 [DBID]
MLS000072576 [DBID]
SMR000012285 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 591.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.2±3.0 kJ/mol
    Flash Point: 311.3±28.7 °C
    Index of Refraction: 1.579
    Molar Refractivity: 78.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.44
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 6.41
    ACD/KOC (pH 5.5): 131.51
    ACD/LogD (pH 7.4): 1.36
    ACD/BCF (pH 7.4): 6.41
    ACD/KOC (pH 7.4): 131.51
    Polar Surface Area: 84 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 53.3±5.0 dyne/cm
    Molar Volume: 237.5±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.01E-011  (Modified Grain method)
    Subcooled liquid VP: 9.91E-009 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):  226
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4676.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.410E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -10.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0239
   Biowin2 (Non-Linear Model)     :   0.9837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4226  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8224  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2191
   Biowin6 (MITI Non-Linear Model):   0.0464
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2734
 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):  1.32E-006 Pa (9.91E-009 mm Hg)
  Log Koa (Koawin est  ): 12.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27 
       Octanol/air (Koa) model:  0.682 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.5583 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.120 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  194.3
      Log Koc:  2.289 

 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 = 0.852 (BCF = 7.112)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  9.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.105E+009  hours   (4.606E+007 days)
    Half-Life from Model Lake : 1.206E+010  hours   (5.024E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       0.00114         2.24         1000       
   Water     22.7            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  0.0898          8.1e+003     0          
     Persistence Time: 1.42e+003 hr

    Click to predict properties on the Chemicalize site


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