ChemSpider 2D Image | N-({2-[2-(4-Chlorophenoxy)propanoyl]hydrazino}carbothioyl)-2-furamide | C15H14ClN3O4S

N-({2-[2-(4-Chlorophenoxy)propanoyl]hydrazino}carbothioyl)-2-furamide

  • Molecular FormulaC15H14ClN3O4S
  • Average mass367.807 Da
  • Monoisotopic mass367.039368 Da
  • ChemSpider ID4200888

More details:

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

N-({2-[2-(4-Chlorophenoxy)propanoyl]hydrazino}carbonothioyl)-2-furamide [ACD/IUPAC Name]
N-({2-[2-(4-Chlorophénoxy)propanoyl]hydrazino}carbonothioyl)-2-furamide [French] [ACD/IUPAC Name]
N-({2-[2-(4-Chlorophenoxy)propanoyl]hydrazino}carbothioyl)-2-furamide
N-({2-[2-(4-Chlorphenoxy)propanoyl]hydrazino}carbonothioyl)-2-furamid [German] [ACD/IUPAC Name]
Propanoic acid, 2-(4-chlorophenoxy)-, 2-[[(2-furanylcarbonyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
2-(4-CHLOROPHENOXY)-N-({[(FURAN-2-YL)FORMAMIDO]METHANETHIOYL}AMINO)PROPANAMIDE
2-(4-chlorophenoxy)-N-{[(2-furylcarbonylamino)thioxomethyl]amino}propanamide
2-(4-CHLOROPHENOXY)-N-{[(FURAN-2-YLFORMAMIDO)METHANETHIOYL]AMINO}PROPANAMIDE
328277-75-4 [RN]
AC1NN6J3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40215903 [DBID]
MLS000702907 [DBID]
SMR000227560 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.615
    Molar Refractivity: 91.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.94
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 12.46
    ACD/KOC (pH 5.5): 209.90
    ACD/LogD (pH 7.4): 1.22
    ACD/BCF (pH 7.4): 3.70
    ACD/KOC (pH 7.4): 62.24
    Polar Surface Area: 125 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 58.6±3.0 dyne/cm
    Molar Volume: 262.6±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-013  (Modified Grain method)
    Subcooled liquid VP: 1.74E-010 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):  23.92
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  159.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.54E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.167E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -11.573  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7321
   Biowin2 (Non-Linear Model)     :   0.6704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0674  (months      )
   Biowin4 (Primary Survey Model) :   3.4343  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4198
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8695
 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):  2.32E-008 Pa (1.74E-010 mm Hg)
  Log Koa (Koawin est  ): 14.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  129 
       Octanol/air (Koa) model:  46 
   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 = 126.6039 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.014 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    :  908.5
      Log Koc:  2.958 

 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 = 1.379 (BCF = 23.91)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  6.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.717E+010  hours   (7.154E+008 days)
    Half-Life from Model Lake : 1.873E+011  hours   (7.804E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       0.00294         2.03         1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.165           1.3e+004     0          
     Persistence Time: 2.43e+003 hr

    Click to predict properties on the Chemicalize site


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