ChemSpider 2D Image | N-(3,4-Dimethylphenyl)-4-oxo-4-[2-(2-thienylcarbonyl)hydrazino]butanamide | C17H19N3O3S

N-(3,4-Dimethylphenyl)-4-oxo-4-[2-(2-thienylcarbonyl)hydrazino]butanamide

  • Molecular FormulaC17H19N3O3S
  • Average mass345.416 Da
  • Monoisotopic mass345.114716 Da
  • ChemSpider ID1403960

More details:

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

2-Thiophenecarboxylic acid, 2-[4-[(3,4-dimethylphenyl)amino]-1,4-dioxobutyl]hydrazide [ACD/Index Name]
N-(3,4-Dimethylphenyl)-4-oxo-4-[2-(2-thienylcarbonyl)hydrazino]butanamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-4-oxo-4-[2-(2-thienylcarbonyl)hydrazino]butanamide [ACD/IUPAC Name]
N-(3,4-Diméthylphényl)-4-oxo-4-[2-(2-thiénylcarbonyl)hydrazino]butanamide [French] [ACD/IUPAC Name]
356565-88-3 [RN]
AC1LWZHY
AGN-PC-0K95FV
ARONIS002480
CHEMBL1599443
FPBHTVLPJABLAR-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40760469 [DBID]
MLS000324758 [DBID]
SMR000160594 [DBID]
ZINC02134314 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 660.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.1±3.0 kJ/mol
    Flash Point: 353.0±31.5 °C
    Index of Refraction: 1.623
    Molar Refractivity: 94.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 12.34
    ACD/KOC (pH 5.5): 210.29
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 12.33
    ACD/KOC (pH 7.4): 210.05
    Polar Surface Area: 116 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 268.2±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-015  (Modified Grain method)
    Subcooled liquid VP: 4.48E-012 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):  131.8
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7729 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.290E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -15.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9026
   Biowin2 (Non-Linear Model)     :   0.8754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2319  (months      )
   Biowin4 (Primary Survey Model) :   3.4178  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3308
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9959
 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):  5.97E-010 Pa (4.48E-012 mm Hg)
  Log Koa (Koawin est  ): 17.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.02E+003 
       Octanol/air (Koa) model:  1.67E+005 
   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 =  65.1590 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.970 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    :  1298
      Log Koc:  3.113 

 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 = 0.833 (BCF = 6.8)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.109E+014  hours   (1.295E+013 days)
    Half-Life from Model Lake : 3.392E+015  hours   (1.413E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       1.01e-005       3.94         1000       
   Water     23.4            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  0.0912          1.3e+004     0          
     Persistence Time: 1.89e+003 hr

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