ChemSpider 2D Image | N-(4-{[2-(2-Thienylcarbonyl)hydrazino]carbonyl}phenyl)benzamide | C19H15N3O3S

N-(4-{[2-(2-Thienylcarbonyl)hydrazino]carbonyl}phenyl)benzamide

  • Molecular FormulaC19H15N3O3S
  • Average mass365.406 Da
  • Monoisotopic mass365.083405 Da
  • ChemSpider ID1651431

More details:

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

2-Thiophenecarboxylic acid, 2-[4-(benzoylamino)benzoyl]hydrazide [ACD/Index Name]
N-(4-{[2-(2-Thienylcarbonyl)hydrazino]carbonyl}phenyl)benzamid [German] [ACD/IUPAC Name]
N-(4-{[2-(2-Thienylcarbonyl)hydrazino]carbonyl}phenyl)benzamide [ACD/IUPAC Name]
N-(4-{[2-(2-Thiénylcarbonyl)hydrazino]carbonyl}phényl)benzamide [French] [ACD/IUPAC Name]
MFCD04107168
N-(4-{[2-(thiophen-2-ylcarbonyl)hydrazinyl]carbonyl}phenyl)benzamide
N-[4-[(thiophene-2-carbonylamino)carbamoyl]phenyl]benzamide
N-{[4-(phenylcarbonylamino)phenyl]carbonylamino}-2-thienylcarboxamide
N-{4-[N'-(Thiophene-2-carbonyl)-hydrazinocarbonyl]-phenyl}-benzamide
N-{4-[N`-(THIOPHENE-2-CARBONYL)HYDRAZINECARBONYL]PHENYL}BENZAMIDE

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

ZINC02857067 [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: 567.7±46.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 297.1±29.0 °C
    Index of Refraction: 1.686
    Molar Refractivity: 101.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 25.53
    ACD/KOC (pH 5.5): 353.81
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.50
    ACD/KOC (pH 7.4): 353.45
    Polar Surface Area: 116 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 63.5±3.0 dyne/cm
    Molar Volume: 266.4±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-016  (Modified Grain method)
    Subcooled liquid VP: 4.46E-013 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):  22.64
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  323.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.410E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -16.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9118
   Biowin2 (Non-Linear Model)     :   0.9097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3595  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5227
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6588
 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):  5.95E-011 Pa (4.46E-013 mm Hg)
  Log Koa (Koawin est  ): 19.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.04E+004 
       Octanol/air (Koa) model:  2.84E+006 
   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 =  32.7837 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.915 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.454E+004
      Log Koc:  4.163 

 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 = 1.413 (BCF = 25.9)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.648E+014  hours   (4.02E+013 days)
    Half-Life from Model Lake : 1.053E+016  hours   (4.386E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       4.11e-005       7.83         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.184           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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