ChemSpider 2D Image | N-{4-[(Hexanoylcarbamothioyl)amino]phenyl}-2-furamide | C18H21N3O3S

N-{4-[(Hexanoylcarbamothioyl)amino]phenyl}-2-furamide

  • Molecular FormulaC18H21N3O3S
  • Average mass359.443 Da
  • Monoisotopic mass359.130371 Da
  • ChemSpider ID1365245

More details:

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

2-Furancarboxamide, N-[4-[[[(1-oxohexyl)amino]thioxomethyl]amino]phenyl]- [ACD/Index Name]
N-[4-[[(1-oxohexylamino)-sulfanylidenemethyl]amino]phenyl]-2-furancarboxamide
N-{4-[(Hexanoylcarbamothioyl)amino]phenyl}-2-furamid [German] [ACD/IUPAC Name]
N-{4-[(Hexanoylcarbamothioyl)amino]phenyl}-2-furamide [ACD/IUPAC Name]
N-{4-[(Hexanoylcarbamothioyl)amino]phényl}-2-furamide [French] [ACD/IUPAC Name]
529491-01-8 [RN]
AC1LW4MJ
AGN-PC-0K8K0Y
CHEMBL1361579
CMDIDMXYVRKNLT-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/40727668 [DBID]
MLS000698649 [DBID]
SMR000226029 [DBID]
ZINC02052141 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.643
    Molar Refractivity: 101.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 114.10
    ACD/KOC (pH 5.5): 1033.26
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 113.78
    ACD/KOC (pH 7.4): 1030.36
    Polar Surface Area: 115 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 59.2±3.0 dyne/cm
    Molar Volume: 280.5±3.0 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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-013  (Modified Grain method)
    Subcooled liquid VP: 8.96E-011 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):  7.302
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.665E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -10.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3153
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5406  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2145  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2783
   Biowin6 (MITI Non-Linear Model):   0.0682
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8289
 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):  1.19E-008 Pa (8.96E-011 mm Hg)
  Log Koa (Koawin est  ): 14.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  251 
       Octanol/air (Koa) model:  43.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.8057 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.763 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1439
      Log Koc:  3.158 

 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 = 1.889 (BCF = 77.44)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.524E+009  hours   (1.468E+008 days)
    Half-Life from Model Lake : 3.844E+010  hours   (1.602E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.0308          3.53         1000       
   Water     13.2            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.686           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


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