ChemSpider 2D Image | N-{4-[Cyclohexyl(methyl)carbamoyl]phenyl}-2-furamide | C19H22N2O3

N-{4-[Cyclohexyl(methyl)carbamoyl]phenyl}-2-furamide

  • Molecular FormulaC19H22N2O3
  • Average mass326.390 Da
  • Monoisotopic mass326.163055 Da
  • ChemSpider ID647562

More details:

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

2-Furancarboxamide, N-[4-[(cyclohexylmethylamino)carbonyl]phenyl]- [ACD/Index Name]
N-{4-[Cyclohexyl(methyl)carbamoyl]phenyl}-2-furamid [German] [ACD/IUPAC Name]
N-{4-[Cyclohexyl(methyl)carbamoyl]phenyl}-2-furamide [ACD/IUPAC Name]
N-{4-[Cyclohexyl(méthyl)carbamoyl]phényl}-2-furamide [French] [ACD/IUPAC Name]
356093-42-0 [RN]
6597-45-1 [RN]
AC1LERMN
AC1Q5O7R
AGN-PC-0JVQNP
Furan-2-carboxylic acid [4-(cyclohexyl-methyl-carbamoyl)-phenyl]-amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/40742151 [DBID]
BAS 07214677 [DBID]
ZINC00178361 [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: 438.4±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 219.0±23.2 °C
    Index of Refraction: 1.594
    Molar Refractivity: 91.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 94.49
    ACD/KOC (pH 5.5): 902.76
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 94.48
    ACD/KOC (pH 7.4): 902.76
    Polar Surface Area: 63 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 52.7±5.0 dyne/cm
    Molar Volume: 269.0±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-010  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  33.07
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.175 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.532E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -9.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0125
   Biowin2 (Non-Linear Model)     :   0.9772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3695  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7877  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1634
   Biowin6 (MITI Non-Linear Model):   0.0387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6079
 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):  1.81E-006 Pa (1.36E-008 mm Hg)
  Log Koa (Koawin est  ): 12.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65 
       Octanol/air (Koa) model:  0.583 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.8947 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  493.8
      Log Koc:  2.694 

 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 = 1.477 (BCF = 29.97)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.52E+008  hours   (6.332E+006 days)
    Half-Life from Model Lake : 1.658E+009  hours   (6.908E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       0.00493         3.1          1000       
   Water     13.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.218           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


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