ChemSpider 2D Image | N-({2-[(2-Methoxyphenoxy)acetyl]hydrazino}carbonothioyl)-2-furamide | C15H15N3O5S

N-({2-[(2-Methoxyphenoxy)acetyl]hydrazino}carbonothioyl)-2-furamide

  • Molecular FormulaC15H15N3O5S
  • Average mass349.362 Da
  • Monoisotopic mass349.073242 Da
  • ChemSpider ID1385654

More details:






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

Acetic acid, 2-(2-methoxyphenoxy)-, 2-[[(2-furanylcarbonyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
N-({2-[(2-Methoxyphenoxy)acetyl]hydrazino}carbonothioyl)-2-furamid [German] [ACD/IUPAC Name]
N-({2-[(2-Methoxyphenoxy)acetyl]hydrazino}carbonothioyl)-2-furamide [ACD/IUPAC Name]
N-({2-[2-(2-Méthoxyphénoxy)acétyl]hydrazino}carbonothioyl)-2-furamide [French] [ACD/IUPAC Name]
N-[[[2-(2-methoxyphenoxy)-1-oxoethyl]hydrazo]-sulfanylidenemethyl]-2-furancarboxamide
329214-03-1 [RN]
AFGUBGJGDLCTHC-UHFFFAOYSA-N
Furan-2-carboxylic acid {N'-[2-(2-methoxy-phenoxy)-acetyl]-hydrazinocarbothioyl}-amide
N-({[(FURAN-2-YL)FORMAMIDO]METHANETHIOYL}AMINO)-2-(2-METHOXYPHENOXY)ACETAMIDE
N-({2-[(2-methoxyphenoxy)acetyl]hydrazino}carbothioyl)-2-furamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40215937 [DBID]
MLS000539063 [DBID]
SMR000159596 [DBID]
ZINC02096259 [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: 1.606
    Molar Refractivity: 88.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.73
    ACD/LogD (pH 5.5): 0.56
    ACD/BCF (pH 5.5): 1.56
    ACD/KOC (pH 5.5): 47.38
    ACD/LogD (pH 7.4): 0.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 14.42
    Polar Surface Area: 134 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 57.7±3.0 dyne/cm
    Molar Volume: 257.7±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) =  1.20
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  586.06  (Adapted Stein & Brown method)
        Melting Pt (deg C):  252.80  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.62E-013  (Modified Grain method)
        Subcooled liquid VP: 1.7E-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):  588.7
           log Kow used: 1.20 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  720.19 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.93E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.388E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.20  (KowWin est)
      Log Kaw used:  -12.794  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.994
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0552
       Biowin2 (Non-Linear Model)     :   0.9947
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2567  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7034  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0758
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0974
     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):  2.27E-008 Pa (1.7E-010 mm Hg)
      Log Koa (Koawin est  ): 13.994
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  132 
           Octanol/air (Koa) model:  24.2 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 134.6232 E-12 cm3/molecule-sec
          Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.953 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    :  246.5
          Log Koc:  2.392 
    
     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 = 0.225 (BCF = 1.679)
           log Kow used: 1.20 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.785E+011  hours   (1.16E+010 days)
        Half-Life from Model Lake : 3.038E+012  hours   (1.266E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.91  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.82  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       0.000436        1.91         1000       
       Water     38.1            900          1000       
       Soil      61.8            1.8e+003     1000       
       Sediment  0.0846          8.1e+003     0          
         Persistence Time: 1.09e+003 hr
    
    
    
    
                        

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