ChemSpider 2D Image | 1-{[(4-Fluorophenyl)carbamoyl]amino}-N-(2-furylmethyl)cyclohexanecarboxamide | C19H22FN3O3

1-{[(4-Fluorophenyl)carbamoyl]amino}-N-(2-furylmethyl)cyclohexanecarboxamide

  • Molecular FormulaC19H22FN3O3
  • Average mass359.395 Da
  • Monoisotopic mass359.164520 Da
  • ChemSpider ID568365

More details:

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

1-{[(4-Fluorophenyl)carbamoyl]amino}-N-(2-furylmethyl)cyclohexanecarboxamide [ACD/IUPAC Name]
1-{[(4-Fluorophényl)carbamoyl]amino}-N-(2-furylméthyl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
1-{[(4-Fluorphenyl)carbamoyl]amino}-N-(2-furylmethyl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
605640-85-5 [RN]
Cyclohexanecarboxamide, 1-[[[(4-fluorophenyl)amino]carbonyl]amino]-N-(2-furanylmethyl)- [ACD/Index Name]
Cyclohexanecarboxamide, 1-[[[(4-fluorophenyl)amino]carbonyl]amino]-N-(2-furanylmethyl)- (9CI)
1-[[[(4-FLUOROPHENYL)AMINO]CARBONYL]AMINO]-N-(2-FURANYLMETHYL)-CYCLOHEXANECARBOXAMIDE
1-[3-(4-Fluoro-phenyl)-ureido]-cyclohexanecarboxylic acid (furan-2-ylmethyl)-amide
1-{[(4-FLUOROPHENYL)CARBAMOYL]AMINO}-N-(FURAN-2-YLMETHYL)CYCLOHEXANE-1-CARBOXAMIDE
1-{[(4-FLUOROPHENYL)CARBAMOYL]AMINO}-N-[(FURAN-2-YL)METHYL]CYCLOHEXANE-1-CARBOXAMIDE

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

ASN 06572571 [DBID]
MLS000033054 [DBID]
SMR000006914 [DBID]
ZINC04374767 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 552.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 287.9±30.1 °C
Index of Refraction: 1.587
Molar Refractivity: 94.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.25
ACD/KOC (pH 5.5): 606.87
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 54.16
ACD/KOC (pH 7.4): 605.89
Polar Surface Area: 83 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 53.1±5.0 dyne/cm
Molar Volume: 282.5±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-011  (Modified Grain method)
    Subcooled liquid VP: 2.1E-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):  11.01
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  189.05 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 :   5.03E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.197E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -13.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2073
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7317  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3947  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0450
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3414
 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):  2.8E-007 Pa (2.1E-009 mm Hg)
  Log Koa (Koawin est  ): 16.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.7 
       Octanol/air (Koa) model:  1.69E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.5643 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.926 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    :  7105
      Log Koc:  3.852 

 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 = 1.728 (BCF = 53.49)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.03E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.207E+012  hours   (9.194E+010 days)
    Half-Life from Model Lake : 2.407E+013  hours   (1.003E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       6.49e-007       1.85         1000       
   Water     6               4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  0.25            3.89e+004    0          
     Persistence Time: 6.9e+003 hr

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