ChemSpider 2D Image | 4-Oxo-N-phenyl-4-{2-[1-(2-thienyl)ethylidene]hydrazino}butanamide | C16H17N3O2S

4-Oxo-N-phenyl-4-{2-[1-(2-thienyl)ethylidene]hydrazino}butanamide

  • Molecular FormulaC16H17N3O2S
  • Average mass315.390 Da
  • Monoisotopic mass315.104156 Da
  • ChemSpider ID2638809

More details:

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

4-Oxo-N-phenyl-4-{2-[1-(2-thienyl)ethyliden]hydrazino}butanamid [German] [ACD/IUPAC Name]
4-Oxo-N-phenyl-4-{2-[1-(2-thienyl)ethylidene]hydrazino}butanamide [ACD/IUPAC Name]
4-Oxo-N-phényl-4-{2-[1-(2-thiényl)éthylidène]hydrazino}butanamide [French] [ACD/IUPAC Name]
Butanoic acid, 4-oxo-4-(phenylamino)-, 2-[1-(2-thienyl)ethylidene]hydrazide [ACD/Index Name]
4-oxo-N-phenyl-4-[2-(1-thien-2-ylethylidene)hydrazino]butanamide

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

MLS000701430 [DBID]
SMR000228694 [DBID]
ZINC04393966 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.619
Molar Refractivity: 89.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 23.98
ACD/KOC (pH 5.5): 338.27
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 23.98
ACD/KOC (pH 7.4): 338.27
Polar Surface Area: 99 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 255.5±7.0 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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-012  (Modified Grain method)
    Subcooled liquid VP: 1.29E-009 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):  57.98
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  153.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.753E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -10.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9356
   Biowin2 (Non-Linear Model)     :   0.9535
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4700  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6030  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0655
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3046
 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):  1.72E-007 Pa (1.29E-009 mm Hg)
  Log Koa (Koawin est  ): 13.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.4 
       Octanol/air (Koa) model:  8.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.5435 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.881 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7685
      Log Koc:  3.886 

 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 = 1.316 (BCF = 20.68)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.387E+009  hours   (1.411E+008 days)
    Half-Life from Model Lake : 3.695E+010  hours   (1.539E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.00266         5.76         1000       
   Water     15.1            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.155           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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