ChemSpider 2D Image | N,N-Dicyclohexylcyclobutanecarboxamide | C17H29NO

N,N-Dicyclohexylcyclobutanecarboxamide

  • Molecular FormulaC17H29NO
  • Average mass263.418 Da
  • Monoisotopic mass263.224915 Da
  • ChemSpider ID735388

More details:

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

Cyclobutanecarboxamide, N,N-dicyclohexyl- [ACD/Index Name]
N,N-Dicyclohexylcyclobutancarboxamid [German] [ACD/IUPAC Name]
N,N-Dicyclohexylcyclobutanecarboxamide [ACD/IUPAC Name]
N,N-Dicyclohexylcyclobutanecarboxamide [French] [ACD/IUPAC Name]
Cyclobutanecarboxylic acid dicyclohexylamide
cyclobutyl-N,N-dicyclohexylcarboxamide
MFCD03759164

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

AK-968/40946942 [DBID]
ZINC00371990 [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: 402.0±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 178.4±10.8 °C
Index of Refraction: 1.522
Molar Refractivity: 78.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 770.85
ACD/KOC (pH 5.5): 4055.95
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 770.85
ACD/KOC (pH 7.4): 4055.95
Polar Surface Area: 20 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 40.0±5.0 dyne/cm
Molar Volume: 257.7±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-006  (Modified Grain method)
    Subcooled liquid VP: 4.73E-005 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):  0.546
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.574E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -5.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8323
   Biowin2 (Non-Linear Model)     :   0.8765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5628  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6731  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3489
   Biowin6 (MITI Non-Linear Model):   0.1814
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1736
 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):  0.00631 Pa (4.73E-005 mm Hg)
  Log Koa (Koawin est  ): 10.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000476 
       Octanol/air (Koa) model:  0.00714 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0169 
       Mackay model           :  0.0367 
       Octanol/air (Koa) model:  0.364 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.7187 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.263 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0268 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1397
      Log Koc:  3.145 

 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 = 3.413 (BCF = 2588)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5166  hours   (215.3 days)
    Half-Life from Model Lake : 5.649E+004  hours   (2354 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.106           4.53         1000       
   Water     8.38            900          1000       
   Soil      52.4            1.8e+003     1000       
   Sediment  39.2            8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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