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Search term: MF = 'C_{17}H_{30}N_{2}O_{2}'
ChemSpider 2D Image | MFCD02280293 | C17H30N2O2

MFCD02280293

  • Molecular FormulaC17H30N2O2
  • Average mass294.432 Da
  • Monoisotopic mass294.230713 Da
  • ChemSpider ID4369614

More details:

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

Cyclohexanecarboxamide, N,N'-1,3-propanediylbis- [ACD/Index Name]
MFCD02280293
N,N'-1,3-Propandiyldicyclohexancarboxamid [German] [ACD/IUPAC Name]
N,N'-1,3-Propanediyldicyclohexanecarboxamide [ACD/IUPAC Name]
N,N'-1,3-Propanediyldicyclohexanecarboxamide [French] [ACD/IUPAC Name]
N-{3-[(cyclohexylcarbonyl)amino]propyl}cyclohexanecarboxamide
547724-77-6 [RN]
AC1NQJPM
AC1Q5PFL
AGN-PC-0LOB61
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 559.3±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 201.2±21.9 °C
    Index of Refraction: 1.506
    Molar Refractivity: 83.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 52.95
    ACD/KOC (pH 5.5): 596.41
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 52.95
    ACD/KOC (pH 7.4): 596.41
    Polar Surface Area: 58 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 41.9±3.0 dyne/cm
    Molar Volume: 281.0±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-010  (Modified Grain method)
    Subcooled liquid VP: 2.39E-008 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):  20.24
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3372.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.56E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.479E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -8.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0277
   Biowin2 (Non-Linear Model)     :   0.9854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4401  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8338  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4598
   Biowin6 (MITI Non-Linear Model):   0.3083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3429
 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):  3.19E-006 Pa (2.39E-008 mm Hg)
  Log Koa (Koawin est  ): 11.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  0.158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.927 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.6358 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.438 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.636E+004
      Log Koc:  4.214 

 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 = 1.838 (BCF = 68.91)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.329E+007  hours   (5.537E+005 days)
    Half-Life from Model Lake :  1.45E+008  hours   (6.04E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.0253          4.88         1000       
   Water     12.8            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.578           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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