ChemSpider 2D Image | N-[3-(hydrazinecarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide | C16H17N3O2S

N-[3-(hydrazinecarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide

  • Molecular FormulaC16H17N3O2S
  • Average mass315.390 Da
  • Monoisotopic mass315.104156 Da
  • ChemSpider ID672068

More details:

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

Benzo[b]thiophene-3-carboxylic acid, 2-(benzoylamino)-4,5,6,7-tetrahydro-, hydrazide [ACD/Index Name]
N-[3-(hydrazinecarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
N-[3-(Hydrazinocarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamid [German] [ACD/IUPAC Name]
N-[3-(Hydrazinocarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide [ACD/IUPAC Name]
N-[3-(Hydrazinocarbonyl)-4,5,6,7-tétrahydro-1-benzothiophén-2-yl]benzamide [French] [ACD/IUPAC Name]
73696-42-1 [RN]
MFCD00406496 [MDL number]
N-(3-Hydrazinocarbonyl-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-benzamide
N-[3-(hydrazinylcarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
VS-00746

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

BAS 00679363 [DBID]
ZINC00247905 [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: 1.688
    Molar Refractivity: 88.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 55.62
    ACD/KOC (pH 5.5): 617.39
    ACD/LogD (pH 7.4): 2.60
    ACD/BCF (pH 7.4): 55.75
    ACD/KOC (pH 7.4): 618.81
    Polar Surface Area: 112 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 64.8±3.0 dyne/cm
    Molar Volume: 232.1±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-012  (Modified Grain method)
    Subcooled liquid VP: 3.18E-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):  35.55
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3616.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.401E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -13.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0450
   Biowin2 (Non-Linear Model)     :   0.9849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3203  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5033
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4744
 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):  4.24E-008 Pa (3.18E-010 mm Hg)
  Log Koa (Koawin est  ): 16.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  70.8 
       Octanol/air (Koa) model:  2.6E+003 
   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 = 179.8773 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.714 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    :  1372
      Log Koc:  3.137 

 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 = 1.507 (BCF = 32.15)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.081E+011  hours   (2.534E+010 days)
    Half-Life from Model Lake : 6.633E+012  hours   (2.764E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       6.22e-005       1.43         1000       
   Water     13.4            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.23            8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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