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ChemSpider 2D Image | N-[2-(Cyclohexylcarbamoyl)phenyl]-2-furamide | C18H20N2O3

N-[2-(Cyclohexylcarbamoyl)phenyl]-2-furamide

  • Molecular FormulaC18H20N2O3
  • Average mass312.363 Da
  • Monoisotopic mass312.147400 Da
  • ChemSpider ID631151

More details:

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

2-Furancarboxamide, N-[2-[(cyclohexylamino)carbonyl]phenyl]- [ACD/Index Name]
N-[2-(Cyclohexylcarbamoyl)phenyl]-2-furamid [German] [ACD/IUPAC Name]
N-[2-(Cyclohexylcarbamoyl)phenyl]-2-furamide [ACD/IUPAC Name]
N-[2-(Cyclohexylcarbamoyl)phényl]-2-furamide [French] [ACD/IUPAC Name]
294195-66-7 [RN]
AC1LF4S8
AGN-PC-0JVGUD
Furan-2-carboxylic acid (2-cyclohexylcarbamoyl-phenyl)-amide
MFCD00400791
N-[2-(cyclohexylcarbamoyl)phenyl]furan-2-carboxamide
More...

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

AN-329/40095731 [DBID]
BAS 01817010 [DBID]
ChemDiv3_001619 [DBID]
MLS000526820 [DBID]
SMR000117294 [DBID]
ZINC00127538 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 434.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±3.0 kJ/mol
    Flash Point: 216.4±23.2 °C
    Index of Refraction: 1.596
    Molar Refractivity: 86.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 172.52
    ACD/KOC (pH 5.5): 1389.11
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 172.52
    ACD/KOC (pH 7.4): 1389.10
    Polar Surface Area: 71 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 53.4±5.0 dyne/cm
    Molar Volume: 254.0±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-011  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  4.648
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.033 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.309E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -9.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0191
   Biowin2 (Non-Linear Model)     :   0.9812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4005  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8079  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2047
   Biowin6 (MITI Non-Linear Model):   0.0559
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5283
 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):  3.32E-007 Pa (2.49E-009 mm Hg)
  Log Koa (Koawin est  ): 13.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04 
       Octanol/air (Koa) model:  15.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.8371 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.762 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  397.6
      Log Koc:  2.599 

 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 = 2.320 (BCF = 208.9)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.264E+008  hours   (1.36E+007 days)
    Half-Life from Model Lake : 3.561E+009  hours   (1.484E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.0114          3.52         1000       
   Water     11.5            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.25            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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