ChemSpider 2D Image | N-{[4-(4-Morpholinylmethyl)phenyl]carbamothioyl}-2-furamide | C17H19N3O3S

N-{[4-(4-Morpholinylmethyl)phenyl]carbamothioyl}-2-furamide

  • Molecular FormulaC17H19N3O3S
  • Average mass345.416 Da
  • Monoisotopic mass345.114716 Da
  • ChemSpider ID811576

More details:






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

2-Furancarboxamide, N-[[[4-(4-morpholinylmethyl)phenyl]amino]thioxomethyl]- [ACD/Index Name]
N-{[4-(4-Morpholinylmethyl)phenyl]carbamothioyl}-2-furamid [German] [ACD/IUPAC Name]
N-{[4-(4-Morpholinylmethyl)phenyl]carbamothioyl}-2-furamide [ACD/IUPAC Name]
N-{[4-(4-Morpholinylméthyl)phényl]carbamothioyl}-2-furamide [French] [ACD/IUPAC Name]
N-{[4-(Morpholin-4-ylmethyl)phenyl]carbamothioyl}-2-furamide
1-(Furan-2-carbonyl)-3-(4-morpholin-4-ylmethyl-phenyl)-thiourea
3-(FURAN-2-CARBONYL)-1-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]THIOUREA
3-(FURAN-2-CARBONYL)-1-{4-[(MORPHOLIN-4-YL)METHYL]PHENYL}THIOUREA
638156-62-4 [RN]
AC1LIHHU
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.657
    Molar Refractivity: 95.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.56
    ACD/LogD (pH 5.5): -0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.49
    ACD/LogD (pH 7.4): 1.05
    ACD/BCF (pH 7.4): 3.06
    ACD/KOC (pH 7.4): 61.80
    Polar Surface Area: 99 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 65.7±3.0 dyne/cm
    Molar Volume: 258.8±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) =  1.96
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  525.76  (Adapted Stein & Brown method)
        Melting Pt (deg C):  224.63  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.42E-011  (Modified Grain method)
        Subcooled liquid VP: 6.09E-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):  140.5
           log Kow used: 1.96 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  87.001 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.09E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.430E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.96  (KowWin est)
      Log Kaw used:  -14.068  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.028
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4508
       Biowin2 (Non-Linear Model)     :   0.1029
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0639  (months      )
       Biowin4 (Primary Survey Model) :   3.4625  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0648
       Biowin6 (MITI Non-Linear Model):   0.0070
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.7872
     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):  8.12E-007 Pa (6.09E-009 mm Hg)
      Log Koa (Koawin est  ): 16.028
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.69 
           Octanol/air (Koa) model:  2.62E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.993 
           Mackay model           :  0.997 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 243.8955 E-12 cm3/molecule-sec
          Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.526 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  135.6
          Log Koc:  2.132 
    
     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 = 0.808 (BCF = 6.42)
           log Kow used: 1.96 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.206E+012  hours   (2.169E+011 days)
        Half-Life from Model Lake :  5.68E+013  hours   (2.367E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.21  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.12  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       3.33e-007       1.05         1000       
       Water     24              1.44e+003    1000       
       Soil      75.9            2.88e+003    1000       
       Sediment  0.0906          1.3e+004     0          
         Persistence Time: 1.86e+003 hr
    
    
    
    
                        

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