ChemSpider 2D Image | 2-[(Cyclohexylcarbamoyl)amino]-N-(2-furylmethyl)benzamide | C19H23N3O3

2-[(Cyclohexylcarbamoyl)amino]-N-(2-furylmethyl)benzamide

  • Molecular FormulaC19H23N3O3
  • Average mass341.404 Da
  • Monoisotopic mass341.173950 Da
  • ChemSpider ID578884

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

2-[(Cyclohexylcarbamoyl)amino]-N-(2-furylmethyl)benzamid [German] [ACD/IUPAC Name]
2-[(Cyclohexylcarbamoyl)amino]-N-(2-furylmethyl)benzamide [ACD/IUPAC Name]
2-[(Cyclohexylcarbamoyl)amino]-N-(2-furylméthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-[[(cyclohexylamino)carbonyl]amino]-N-(2-furanylmethyl)- [ACD/Index Name]
(cyclohexylamino)-N-{2-[N-(2-furylmethyl)carbamoyl]phenyl}carboxamide
2-(3-Cyclohexyl-ureido)-N-furan-2-ylmethyl-benzamide
2-(cyclohexylcarbamoylamino)-N-(furan-2-ylmethyl)benzamide
2-[(cyclohexylcarbamoyl)amino]-N-(furan-2-ylmethyl)benzamide
2-{[(cyclohexylamino)carbonyl]amino}-N-(2-furylmethyl)benzamide
304650-78-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/15007023 [DBID]
BAS 12410956 [DBID]
MLS000041030 [DBID]
SMR000046392 [DBID]
ZINC04295880 [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: 534.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 276.9±30.1 °C
    Index of Refraction: 1.598
    Molar Refractivity: 94.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 168.04
    ACD/KOC (pH 5.5): 1363.17
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 168.03
    ACD/KOC (pH 7.4): 1363.15
    Polar Surface Area: 83 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 54.6±5.0 dyne/cm
    Molar Volume: 277.7±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.42E-012  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  1.346
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.574 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.143E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -14.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7952
   Biowin2 (Non-Linear Model)     :   0.7010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3905  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0640
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9678
 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):  1.67E-007 Pa (1.25E-009 mm Hg)
  Log Koa (Koawin est  ): 18.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18 
       Octanol/air (Koa) model:  2.3E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.9512 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.760 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1887
      Log Koc:  3.276 

 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 = 2.649 (BCF = 446.1)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.852E+013  hours   (7.718E+011 days)
    Half-Life from Model Lake : 2.021E+014  hours   (8.42E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       4.58e-007       1.52         1000       
   Water     10.4            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  5.51            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

    Click to predict properties on the Chemicalize site


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