ChemSpider 2D Image | N-{[2-(4-Methoxybenzoyl)hydrazino]carbothioyl}-2-furamide | C14H13N3O4S

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

  • Molecular FormulaC14H13N3O4S
  • Average mass319.336 Da
  • Monoisotopic mass319.062683 Da
  • ChemSpider ID1482400

More details:

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

Benzoic acid, 4-methoxy-, 2-[[(2-furanylcarbonyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
N-[[[(4-methoxyphenyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]-2-furancarboxamide
N-{[2-(4-Methoxybenzoyl)hydrazino]carbonothioyl}-2-furamid [German] [ACD/IUPAC Name]
N-{[2-(4-Methoxybenzoyl)hydrazino]carbonothioyl}-2-furamide [ACD/IUPAC Name]
N-{[2-(4-Méthoxybenzoyl)hydrazino]carbonothioyl}-2-furamide [French] [ACD/IUPAC Name]
N-{[2-(4-Methoxybenzoyl)hydrazino]carbothioyl}-2-furamide
2-furyl-N-({[(4-methoxyphenyl)carbonylamino]amino}thioxomethyl)carboxamide
332389-34-1 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
Furan-2-carboxylic acid [N'-(4-methoxy-benzoyl)-hydrazinocarbothioyl]-amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01555379 [DBID]
MLS000568679 [DBID]
SMR000176996 [DBID]
ZINC02316436 [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: 1.623
    Molar Refractivity: 82.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.21
    ACD/LogD (pH 5.5): 0.91
    ACD/BCF (pH 5.5): 2.87
    ACD/KOC (pH 5.5): 73.72
    ACD/LogD (pH 7.4): 0.63
    ACD/BCF (pH 7.4): 1.51
    ACD/KOC (pH 7.4): 38.77
    Polar Surface Area: 125 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 59.9±3.0 dyne/cm
    Molar Volume: 235.1±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-012  (Modified Grain method)
    Subcooled liquid VP: 6.98E-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):  230
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  403.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.755E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -11.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9376
   Biowin2 (Non-Linear Model)     :   0.9681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3811  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6696  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2311
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3014
 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):  9.31E-008 Pa (6.98E-010 mm Hg)
  Log Koa (Koawin est  ): 13.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.2 
       Octanol/air (Koa) model:  18.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.3519 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.977 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.2
      Log Koc:  2.114 

 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 = 0.755 (BCF = 5.688)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.119E+010  hours   (1.716E+009 days)
    Half-Life from Model Lake : 4.494E+011  hours   (1.872E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       0.000519        1.95         1000       
   Water     25.1            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  0.086           8.1e+003     0          
     Persistence Time: 1.36e+003 hr

    Click to predict properties on the Chemicalize site


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